Mrv2104 05032312012D          

 13 14  0  0  0  0            999 V2000
    6.7238   -1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093   -2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093   -2.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238   -3.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4382   -2.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -3.2453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7078   -2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4382   -2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2848   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8368   -1.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397   -0.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  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
 10  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002961

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

> <INCHI_KEY>
SEOVTRFCIGRIMH-UHFFFAOYSA-N

> <FORMULA>
C10H9NO2

> <MOLECULAR_WEIGHT>
175.187

> <EXACT_MASS>
175.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9954305765259553

> <JCHEM_AVERAGE_POLARIZABILITY>
17.787486813871695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-indol-3-yl)acetic acid

> <JCHEM_LOGP>
1.709756098333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.189363501426207

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.661850493370194

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
48.45210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
β-indole-3-acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$