Mrv1572004221605302D          

 15 14  0  0  0  0            999 V2000
    2.8069    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510   -1.0902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    0.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019187

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CC(C)NCC(O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H16ClNO.ClH/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12;/h3-6,8,11,13-14H,7H2,1-2H3;1H

> <INCHI_KEY>
CPCPUCRSKRHVAH-UHFFFAOYSA-N

> <FORMULA>
C11H17Cl2NO

> <MOLECULAR_WEIGHT>
250.16

> <EXACT_MASS>
249.0687196

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.71912612272728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol hydrochloride

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.278687359333334

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.905167417750832

> <JCHEM_PKA_STRONGEST_BASIC>
9.45433122747655

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
59.240700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clorprenaline hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Clorprenaline hydrochloride

> <CAS>
6933-90-0

$$$$