Mrv1652306031609372D          

 22 24  0  0  0  0            999 V2000
   -0.3052    2.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    1.8960    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
    0.7145   -0.4125    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   -1.2375    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
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    1.2640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    1.1623    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    0.1017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  3  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  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
 19 12  2  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045719

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC2=C(C=C(Cl)C=C2O)C(O1)(C#CC1CC1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClF3NO3/c15-8-5-9-11(10(20)6-8)19-12(21)22-13(9,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)

> <INCHI_KEY>
OOVOMPCQLMFEDT-UHFFFAOYSA-N

> <FORMULA>
C14H9ClF3NO3

> <MOLECULAR_WEIGHT>
331.68

> <EXACT_MASS>
331.0223053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.8695028999599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4H-3,1-benzoxazine-2,8-diol

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
5.497350997666667

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.258590350639682

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2838001084042383

> <JCHEM_PKA_STRONGEST_BASIC>
-4.520222320721021

> <JCHEM_POLAR_SURFACE_AREA>
62.05000000000001

> <JCHEM_REFRACTIVITY>
74.3472

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazine-2,8-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
rac 8-Hydroxy Efavirenz

> <CAS>
205754-32-1

$$$$