Mrv0541 02231219192D          

  9  9  0  0  0  0            999 V2000
   12.4770   -3.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770   -4.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1916   -2.9471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1916   -4.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626   -4.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1916   -5.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626   -5.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770   -5.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7625   -2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9  1  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022799

> <DATABASE_NAME>
foodb

> <SMILES>
CC(N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3

> <INCHI_KEY>
RQEUFEKYXDPUSK-UHFFFAOYSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.1796

> <EXACT_MASS>
121.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.193122907132498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylethan-1-amine

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.5155892766666663

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.734673935767288

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
38.9502

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+/-)-α-methylbenzylamine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022799

> <GENERIC_NAME>
1-Phenylethylamine

$$$$