Mrv1572004221605362D          

 14 13  0  0  0  0            999 V2000
   -1.1541   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -1.9673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    2.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  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  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019290

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2.ClH/c1-7(11-2)10(13)8-3-5-9(12)6-4-8;/h3-7,10-13H,1-2H3;1H

> <INCHI_KEY>
ICBZSKCTKKUQSY-UHFFFAOYSA-N

> <FORMULA>
C10H16ClNO2

> <MOLECULAR_WEIGHT>
217.69

> <EXACT_MASS>
217.0869565

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.81956297529195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-hydroxy-2-(methylamino)propyl]phenol hydrochloride

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.2835566920906289

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.030693226171365

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.192670055448021

> <JCHEM_PKA_STRONGEST_BASIC>
9.801099074058046

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
51.6682

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxilofrine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(4-Hydroxyphenyl)-2-methyl-2-methylaminoethanol hydrochloride

> <CAS>
74217-46-2

$$$$