Mrv1718009101816242D          

 11 10  0  0  0  0            999 V2000
   -0.7145   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324    0.6697    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  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002520

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO.ClH/c1-9(2)7-3-5-8(10)6-4-7;/h3-6,10H,1-2H3;1H

> <INCHI_KEY>
FGBQWWREKHAJIX-UHFFFAOYSA-N

> <FORMULA>
C8H12ClNO

> <MOLECULAR_WEIGHT>
173.64

> <EXACT_MASS>
173.0607417

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.329917276635204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)phenol hydrochloride

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.7777243530000002

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.329645589790257

> <JCHEM_PKA_STRONGEST_BASIC>
5.915032197475487

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
42.4675

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-dimethylaminophenol hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002520

> <NAME>
4-dimethylaminophenol hydrochloride

> <DRUG_DRUGBANK_ID>
DB13549

> <DRUG_NAME>
4-dimethylaminophenol

> <CAS_NUMBER>
5882-48-4

> <UNII>
0Q0F93G1TR

$$$$