Mrv1909 07032015582D          

 15 15  0  0  0  0            999 V2000
    1.0717    2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.9115    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.7845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -2.2134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.9759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03179

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CC1=CC(=CC=C1)C(F)(F)F)NO

> <INCHI_IDENTIFIER>
InChI=1S/C10H12F3NO/c1-7(14-15)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14-15H,5H2,1H3

> <INCHI_KEY>
WCJDAVUCGZTNMX-UHFFFAOYSA-N

> <FORMULA>
C10H12F3NO

> <MOLECULAR_WEIGHT>
219.207

> <EXACT_MASS>
219.087098499

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0003758430615473

> <JCHEM_AVERAGE_POLARIZABILITY>
19.4486614839833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}hydroxylamine

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.790737514666666

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.642843871334557

> <JCHEM_PKA_STRONGEST_BASIC>
4.704023276397391

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
61.936299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}hydroxylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET03179

> <NAME>
N-hydroxynorfenfluramine

$$$$