Mrv0541 02231220192D          

 10 10  0  0  0  0            999 V2000
   14.3672  -11.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5107   -7.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5107   -8.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7962   -9.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0817  -11.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7962   -9.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0817  -10.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7962  -11.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5107  -10.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5107  -11.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  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  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023573

> <DATABASE_NAME>
foodb

> <SMILES>
NCCC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2

> <INCHI_KEY>
GHFGJTVYMNRGBY-UHFFFAOYSA-N

> <FORMULA>
C8H11NO

> <MOLECULAR_WEIGHT>
137.179

> <EXACT_MASS>
137.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.284123863536053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-aminoethyl)phenol

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
0.6382833773964028

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.269895699404518

> <JCHEM_PKA_STRONGEST_BASIC>
9.577934566334948

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
41.267300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
m-tyramine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023573

> <GENERIC_NAME>
m-Tyramine

$$$$