Mrv1572004221606592D          

 14 15  0  0  0  0            999 V2000
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020736

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=C2NC=C(CCO)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO/c1-2-9-4-3-5-11-10(6-7-14)8-13-12(9)11/h3-5,8,13-14H,2,6-7H2,1H3

> <INCHI_KEY>
UVSDNCAZVSQJQA-UHFFFAOYSA-N

> <FORMULA>
C12H15NO

> <MOLECULAR_WEIGHT>
189.258

> <EXACT_MASS>
189.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.936028438876583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(7-ethyl-1H-indol-3-yl)ethan-1-ol

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.551309300999999

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.642760323278402

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.823701845515217

> <JCHEM_PKA_STRONGEST_BASIC>
-2.432008592096218

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
58.3576

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(7-ethyl-1H-indol-3-yl)ethanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
7-Ethyltryptophol

> <CAS>
41340-36-7

> <SYNONYMS>
2-(7-ethyl-1H-indol-3-yl)ethanol

$$$$