Mrv1718006271816112D          

  9  8  0  0  0  0            999 V2000
   -1.2264    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -1.6504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    1.6085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  1  2  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002745

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO.ClH/c7-5-1-3-6(8)4-2-5;/h1-4,8H,7H2;1H

> <INCHI_KEY>
RVGOBWDGAVAVPJ-UHFFFAOYSA-N

> <FORMULA>
C6H8ClNO

> <MOLECULAR_WEIGHT>
145.59

> <EXACT_MASS>
145.0294416

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.229527450150773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminophenol hydrochloride

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.8407545403333332

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.399947855076482

> <JCHEM_PKA_STRONGEST_BASIC>
5.427758069827587

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
32.7393

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-aminophenol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002745

> <NAME>
p-Aminophenol hydrochloride

> <DRUG_DRUGBANK_ID>
DB14144

> <DRUG_NAME>
p-Aminophenol

> <CAS_NUMBER>
51-78-5

> <UNII>
IWL2N22RFY

$$$$