Mrv0541 02241203522D          

 17 17  0  0  0  0            999 V2000
   21.0486  -14.7370    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.3336  -11.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9147  -11.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1997  -10.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9147  -11.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4847  -10.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6122   -9.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7872  -11.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1997  -12.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6186  -12.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6186  -13.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3336  -13.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9147  -13.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3336  -14.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9147  -14.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6186  -14.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4847   -9.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012235

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(NC(C)(C)CO)C(=O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3

> <INCHI_KEY>
AKOAEVOSDHIVFX-UHFFFAOYSA-N

> <FORMULA>
C13H18ClNO2

> <MOLECULAR_WEIGHT>
255.741

> <EXACT_MASS>
255.102606532

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.74029877509603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.2192024853333336

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.293642231309356

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.793848521641202

> <JCHEM_PKA_STRONGEST_BASIC>
7.648756655865115

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
69.24310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012235

> <GENERIC_NAME>
Hydroxybupropion

$$$$