Mrv0541 06191310402D          

 17 18  0  0  0  0            999 V2000
    9.9629   -4.4984    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9835   -3.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -3.2196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4124   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269   -4.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269   -5.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4124   -5.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979   -4.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979   -5.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444   -3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8197   -3.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9011   -2.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -3.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4515   -3.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084   -2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8413   -5.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022041

> <DATABASE_NAME>
chemdb

> <SMILES>
CNC1(CC(O)CCC1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H16ClNO2/c1-15-13(8-9(16)6-7-12(13)17)10-4-2-3-5-11(10)14/h2-5,9,15-16H,6-8H2,1H3

> <INCHI_KEY>
RHZRNGQIDYHQPV-UHFFFAOYSA-N

> <FORMULA>
C13H16ClNO2

> <MOLECULAR_WEIGHT>
253.725

> <EXACT_MASS>
253.086956468

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.79466599909114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-4-hydroxy-2-(methylamino)cyclohexan-1-one

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.8877901329999998

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.850670831891986

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.107108221170751

> <JCHEM_PKA_STRONGEST_BASIC>
7.043074422848603

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
67.17970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-chlorophenyl)-4-hydroxy-2-(methylamino)cyclohexan-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroxyketamine

$$$$