Mrv0541 02231219522D          

 12 12  0  0  0  0            999 V2000
   14.5859  -12.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1581  -11.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7292  -11.5824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3004  -12.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4437  -11.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0148  -11.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3004  -11.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0148  -10.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5859  -11.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3004   -9.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5859  -10.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0148  -12.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12  4  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023309

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=CC=CC=C1NC=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)

> <INCHI_KEY>
LLLPDUXGHXIXIW-UHFFFAOYSA-N

> <FORMULA>
C8H7NO3

> <MOLECULAR_WEIGHT>
165.1461

> <EXACT_MASS>
165.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.478287361935156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-formamidobenzoic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
1.4698403833333331

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.005557567731586

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.566281304176154

> <JCHEM_PKA_STRONGEST_BASIC>
-4.538389350624696

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
43.6867

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formylanthranilic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023309

> <GENERIC_NAME>
Formylanthranilic acid

$$$$