Mrv0541 02231219562D          

 14 15  0  0  0  0            999 V2000
   27.4306  -14.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6746  -12.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3547  -15.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4183  -13.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6110  -13.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4819  -12.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1451  -14.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5741  -15.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3547  -14.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5741  -14.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8362  -14.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8596  -14.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1451  -15.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8596  -15.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB017273

> <DATABASE_NAME>
foodb

> <SMILES>
CNCCC1=CNC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3

> <INCHI_KEY>
ASUSBMNYRHGZIG-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O

> <MOLECULAR_WEIGHT>
190.2417

> <EXACT_MASS>
190.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.400403757787508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(methylamino)ethyl]-1H-indol-5-ol

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.6882991081279496

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.221046372810616

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.450406133402005

> <JCHEM_PKA_STRONGEST_BASIC>
10.441770003332964

> <JCHEM_POLAR_SURFACE_AREA>
48.05

> <JCHEM_REFRACTIVITY>
57.12840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylserotonin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017273

> <GENERIC_NAME>
Nb-Methylserotonin

$$$$