Mrv0541 02231219462D          

 11 11  0  0  0  0            999 V2000
   17.9186  -15.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6332  -11.3801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6332  -12.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9186  -12.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3476  -10.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9186  -15.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9186  -13.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2042  -14.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6332  -14.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2042  -13.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6332  -13.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000435

> <DATABASE_NAME>
foodb

> <SMILES>
CNCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3

> <INCHI_KEY>
AXVZFRBSCNEKPQ-UHFFFAOYSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.2056

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.417013092088204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(methylamino)ethyl]phenol

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.960510916100806

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.5446863243861

> <JCHEM_PKA_STRONGEST_BASIC>
9.824093465521198

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
46.04190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyltyramine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000435

> <GENERIC_NAME>
N-Methyltyramine

$$$$