Mrv0541 06191310402D          

 17 18  0  0  0  0            999 V2000
    9.9631   -4.0860    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   -3.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001   -2.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126   -3.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1271   -3.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1271   -4.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126   -5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981   -3.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981   -4.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0446   -2.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8199   -3.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9013   -2.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1751   -2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4518   -2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333   -1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086   -1.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126   -5.9967    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
  7 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022040

> <DATABASE_NAME>
chemdb

> <SMILES>
CNC1(CCC(O)CC1=O)C1=CC=CC=C1Cl

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

> <INCHI_KEY>
GJRAGJDIUMHOLU-UHFFFAOYSA-N

> <FORMULA>
C13H16ClNO2

> <MOLECULAR_WEIGHT>
253.725

> <EXACT_MASS>
253.086956468

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.81511675245205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-5-hydroxy-2-(methylamino)cyclohexan-1-one

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
2.116491599

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.50103366353517

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.871013897475986

> <JCHEM_PKA_STRONGEST_BASIC>
7.145964684209374

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
67.0693

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-chlorophenyl)-5-hydroxy-2-(methylamino)cyclohexan-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Hydroxyketamine

$$$$