Mrv1652306031608162D          

 21 22  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 N   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
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  4  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044461

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(=O)C1=CC=C(C=C1)N=C(O)C1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N3O4/c15-13(18)9-1-5-11(6-2-9)16-14(19)10-3-7-12(8-4-10)17(20)21/h1-8H,(H2,15,18)(H,16,19)

> <INCHI_KEY>
FANLHXKNWWSLIG-UHFFFAOYSA-N

> <FORMULA>
C14H11N3O4

> <MOLECULAR_WEIGHT>
285.259

> <EXACT_MASS>
285.074955846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.216089607051416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-carbamoylphenyl)-4-nitrobenzene-1-carboximidic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
2.5832117756666664

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.868653458078288

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.091914998791044

> <JCHEM_PKA_STRONGEST_BASIC>
0.41496838821302773

> <JCHEM_POLAR_SURFACE_AREA>
121.5

> <JCHEM_REFRACTIVITY>
78.74969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-carbamoylphenyl)-4-nitrobenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-[4-(aminocarbonyl)phenyl]-4-nitrobenzamide

> <CAS>
93839-21-5

$$$$