Mrv1572004251605162D          

 11 10  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008772

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.NC1=CC(O)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H5Cl2NO.ClH/c7-3-1-4(8)6(10)2-5(3)9;/h1-2,10H,9H2;1H

> <INCHI_KEY>
FTMLWEVHTJTOLS-UHFFFAOYSA-N

> <FORMULA>
C6H6Cl3NO

> <MOLECULAR_WEIGHT>
214.47

> <EXACT_MASS>
212.9514969

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.55507818024089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-2,4-dichlorophenol hydrochloride

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.048843893

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.997124608922284

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.629166722333949

> <JCHEM_PKA_STRONGEST_BASIC>
1.6599438054272972

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
42.3489

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4,6-dichlorophenol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Amino-2,4-dichlorophenol hydrochloride

> <CAS>
P-98-0198

$$$$