Mrv0541 02241218272D          

 14 15  0  0  0  0            999 V2000
   -1.5696    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    1.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696   -0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000938

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5-

> <INCHI_KEY>
PLVPPLCLBIEYEA-WAYWQWQTSA-N

> <FORMULA>
C11H9NO2

> <MOLECULAR_WEIGHT>
187.1947

> <EXACT_MASS>
187.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.38221952311115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(1H-indol-3-yl)prop-2-enoic acid

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.234848253

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.393868468602303

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.150101023194633

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
54.146400000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(1H-indol-3-yl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000938

> <GENERIC_NAME>
3-(1H-Indol-3-yl)-2-propenoic acid

$$$$