Mrv2104 03092214262D          

 11 12  0  0  0  0            999 V2000
    1.3492    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    1.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -1.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002320

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2

> <INCHI_KEY>
IVYPNXXAYMYVSP-UHFFFAOYSA-N

> <FORMULA>
C9H9NO

> <MOLECULAR_WEIGHT>
147.177

> <EXACT_MASS>
147.068413914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0019170360603148343

> <JCHEM_AVERAGE_POLARIZABILITY>
15.86753202927834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1H-indol-3-yl)methanol

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.3046580416666664

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.34307132623539

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.095988794293698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7165363605434028

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
43.96039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indole-3-carbinol

> <JCHEM_VEBER_RULE>
1

$$$$