Indoleacrylic acid.mol
  Mrv1652305271900162D          

 14 15  0  0  0  0            999 V2000
   -0.3732    0.9694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -1.1270    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  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000734

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
SXOUIMVOMIGLHO-AATRIKPKSA-N

> <FORMULA>
C11H9NO2

> <MOLECULAR_WEIGHT>
187.1947

> <EXACT_MASS>
187.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.77236517395517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.1548493766666663

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.41233449131975

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.635181429203902

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
54.023900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000734

> <GENERIC_NAME>
Indoleacrylic acid

> <SYNONYMS>
3-indoleacrylate; 3-indoleacrylic acid; Indoleacrylate; Indoleacrylic acid

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