Mrv0541 02231219562D          

 13 14  0  0  0  0            999 V2000
   29.9950  -11.9735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6752  -15.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7387  -12.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9314  -12.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8946  -14.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6752  -13.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8946  -13.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1567  -14.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1801  -15.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1801  -13.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4655  -14.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4655  -13.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4956  -11.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023368

> <DATABASE_NAME>
foodb

> <SMILES>
CNCCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3

> <INCHI_KEY>
NCIKQJBVUNUXLW-UHFFFAOYSA-N

> <FORMULA>
C11H14N2

> <MOLECULAR_WEIGHT>
174.2423

> <EXACT_MASS>
174.115698458

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.418245240233116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(1H-indol-3-yl)ethyl](methyl)amine

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.9190178436666665

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.16782291158749

> <JCHEM_PKA_STRONGEST_BASIC>
10.310210734339782

> <JCHEM_POLAR_SURFACE_AREA>
27.82

> <JCHEM_REFRACTIVITY>
55.147500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyltryptamine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB023368

> <GENERIC_NAME>
N-Methyltryptamine

$$$$