Mrv1572004191601272D          

 25 25  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22 19  2  0  0  0  0
 23 19  2  0  0  0  0
 24  8  1  0  0  0  0
 24 12  1  0  0  0  0
M  CHG  2  21  -1  25   1
M  END
> <DATABASE_ID>
CHEM004554

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[O-]C(=O)C1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H7ClF3NO5.Na/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;/h1-6H,(H,20,21);/q;+1/p-1

> <INCHI_KEY>
RVULBHWZFCBODE-UHFFFAOYSA-M

> <FORMULA>
C14H6ClF3NNaO5

> <MOLECULAR_WEIGHT>
383.64

> <EXACT_MASS>
382.9784288

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.947460817773162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.552993254333333

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.030679982211299

> <JCHEM_PKA_STRONGEST_BASIC>
-3.744092203925917

> <JCHEM_POLAR_SURFACE_AREA>
95.17999999999999

> <JCHEM_REFRACTIVITY>
88.4953

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Acifluorfen, sodium salt

> <CAS>
62476-59-9

> <SYNONYMS>
5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzo; Acifluorfen-sodium; Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-, sodium salt (1:1)

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