4-Hydroxy-L-glutamate.mol
  Mrv0541 02231219282D          

 12 13  0  0  0  0            999 V2000
    0.2456    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022948

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=CC2=C(N1)C=CC=C2

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

> <INCHI_KEY>
HCUARRIEZVDMPT-UHFFFAOYSA-N

> <FORMULA>
C9H7NO2

> <MOLECULAR_WEIGHT>
161.1574

> <EXACT_MASS>
161.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.172480278919686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.6495918406666665

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.566380710465612

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5999552060906654

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
44.2782

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022948

> <GENERIC_NAME>
2-Indolecarboxylic acid

$$$$