Mrv0541 02241219102D          

 10 10  0  0  0  0            999 V2000
    2.1436    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.8257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB010581

> <DATABASE_NAME>
foodb

> <SMILES>
CNCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3

> <INCHI_KEY>
SASNBVQSOZSTPD-UHFFFAOYSA-N

> <FORMULA>
C9H13N

> <MOLECULAR_WEIGHT>
135.2062

> <EXACT_MASS>
135.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.419395110535987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl(2-phenylethyl)amine

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.8202558506666666

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.12508837971345

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
44.06100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphenethylamine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010581

> <GENERIC_NAME>
N-Methylphenethylamine

$$$$