Mrv2104 05032310242D          

 12 13  0  0  0  0            999 V2000
   -2.9464   -0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -1.8952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    0.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    0.8916    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  8  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002950

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)C1=CNC2=C1C=CC=C2

> <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>
161.16

> <EXACT_MASS>
161.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996688398388627

> <JCHEM_AVERAGE_POLARIZABILITY>
15.957887244919755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.729590717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <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>
44.40070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
indole - 3 carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$