Mrv0541 02241210402D          

 20 21  0  0  0  0            999 V2000
    2.8553   -1.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    1.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019618

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=CC=C(C=C1)C(=O)NC1=CC=C(C(O)=O)C(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3O3/c15-9-3-1-8(2-4-9)13(18)17-10-5-6-11(14(19)20)12(16)7-10/h1-7H,15-16H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
GGUOSFAJMKBDFW-UHFFFAOYSA-N

> <FORMULA>
C14H13N3O3

> <MOLECULAR_WEIGHT>
271.2713

> <EXACT_MASS>
271.095691297

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.99906460505383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-4-(4-aminobenzamido)benzoic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.7148616216666666

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.471886273398066

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.854589063158893

> <JCHEM_PKA_STRONGEST_BASIC>
2.785171220164086

> <JCHEM_POLAR_SURFACE_AREA>
118.43999999999998

> <JCHEM_REFRACTIVITY>
78.2485

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-(4-aminobenzamido)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019618

> <GENERIC_NAME>
Carotamine

$$$$