Mrv1652305271900002D          

 13 14  0  0  0  0            999 V2000
   13.3305  -10.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378   -9.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0537   -9.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7653   -9.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7594  -10.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0421  -10.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5517   -9.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0318   -9.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5423  -10.6090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6233   -9.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8121   -8.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2644   -7.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5248   -7.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001855

> <DATABASE_NAME>
bmdb

> <SMILES>
OCCC1=CNC2=CC=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2

> <INCHI_KEY>
KQROHCSYOGBQGJ-UHFFFAOYSA-N

> <FORMULA>
C10H11NO2

> <MOLECULAR_WEIGHT>
177.1998

> <EXACT_MASS>
177.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.85673974074358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-hydroxyethyl)-1H-indol-5-ol

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.2897539250000003

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.891538341234408

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.556124438991318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.427895964995842

> <JCHEM_POLAR_SURFACE_AREA>
56.25

> <JCHEM_REFRACTIVITY>
50.6963

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxytryptophol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001855

> <GENERIC_NAME>
5-Hydroxytryptophol

> <SYNONYMS>
5-HTOL; 5-Hydroxy-1H-indole-3-ethanol; 5-Hydroxy-1H-Indole-3-ethanol(9CI); 5-hydroxy-3-indole; 5-hydroxy-3-indoleacetic acid; 5-hydroxy-indole-acetic acid; 5-hydroxyindoacetic acid; 5-hydroxyindol; 5-hydroxyindolacetate; 5-hydroxyindolacetate acid; 5-Hydroxyindole-3-ethanol; 5-hydroxyindole-acetic acid; 5-Hydroxytryptophol; hydroxyindoleacetic acid; Hydroxytryptophol

$$$$