Mrv1572004221603362D          

 14 13  0  0  1  0            999 V2000
   -0.4946    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.9837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2198   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    0.5712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2091    0.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    1.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.1587    0.0000 H   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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
  7 10  1  1  0  0  0
  9 11  1  6  0  0  0
  7 13  1  1  0  0  0
  9 14  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM017179

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@](C)(N)[C@@]([H])(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H/t7-,9-;/m1./s1

> <INCHI_KEY>
DYWNLSQWJMTVGJ-PRCZDLBKSA-N

> <FORMULA>
C9H14ClNO

> <MOLECULAR_WEIGHT>
187.67

> <EXACT_MASS>
187.0763918

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.99391047423123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R)-2-amino-1-phenylpropan-1-ol hydrochloride

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.8852543346666666

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.896164133633945

> <JCHEM_PKA_STRONGEST_BASIC>
9.370138989147625

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
44.912699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylpropanolamine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenylpropanolamine hydrochloride

> <CAS>
154-41-6

$$$$