Mrv1652305271900002D          

 14 15  0  0  0  0            999 V2000
   13.1808  -10.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1808  -11.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8952  -11.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6097  -11.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6097  -10.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8952   -9.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3943  -11.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8793  -10.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3943  -10.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6493   -9.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4562   -9.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7112   -8.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -9.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -9.0965    0.0000 C   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  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022726

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C2NC=C(CCO)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3

> <INCHI_KEY>
QLWKTGDEPLRFAT-UHFFFAOYSA-N

> <FORMULA>
C11H13NO2

> <MOLECULAR_WEIGHT>
191.2264

> <EXACT_MASS>
191.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.8621175575064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-methoxy-1H-indol-3-yl)ethan-1-ol

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.4356479810000002

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.65783223206696

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.83195417589852

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4284988407908514

> <JCHEM_POLAR_SURFACE_AREA>
45.25

> <JCHEM_REFRACTIVITY>
55.17860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxytryptophol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022726

> <GENERIC_NAME>
5-Methoxytryptophol

$$$$