Mrv1652303202018592D          

  9  9  0  0  0  0            999 V2000
   13.9049  -11.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0800  -11.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3174  -11.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6675  -11.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9049  -12.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6675  -13.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8426  -13.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0800  -12.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4302  -14.1382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010580

> <DATABASE_NAME>
foodb

> <SMILES>
NCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2

> <INCHI_KEY>
BHHGXPLMPWCGHP-UHFFFAOYSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.1796

> <EXACT_MASS>
121.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.346174019011707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylethan-1-amine

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.3876754570000003

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.791742642861854

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
39.28639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethylamine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010580

> <GENERIC_NAME>
2-Phenylethylamine

$$$$