Mrv1652305271900162D          

 12 13  0  0  0  0            999 V2000
   26.4963  -17.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1381  -16.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4328  -19.6935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6890  -17.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6522  -19.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4328  -18.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6522  -18.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9143  -19.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9376  -19.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9376  -18.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2231  -19.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2231  -18.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000935

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)

> <INCHI_KEY>
KMAKOBLIOCQGJP-UHFFFAOYSA-N

> <FORMULA>
C9H7NO2

> <MOLECULAR_WEIGHT>
161.1574

> <EXACT_MASS>
161.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.956151131125452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-indole-3-carboxylic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.729590717

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.853175363146892

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5201821132292035

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
44.4007

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indole - 3 carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000935

> <GENERIC_NAME>
Indole-beta-carboxylic acid

$$$$