Mrv0541 06191310362D          

 20 21  0  0  0  0            999 V2000
   10.0094   -4.5378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1514   -4.5378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8659   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2949   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   -3.7127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2949   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2949   -3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   -4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0094   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0094   -3.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7238   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7238   -3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2949   -4.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659   -4.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2949   -5.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659   -5.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   -6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   -7.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022026

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=C(O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)

> <INCHI_KEY>
KGVXVPRLBMWZLG-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl2NO3

> <MOLECULAR_WEIGHT>
312.148

> <EXACT_MASS>
311.011598637

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.124899386929208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acid

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
3.9554439116666664

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.612698331300047

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7610222336655195

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5861817590520623

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
77.44230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-hydroxydiclofenac

> <JCHEM_VEBER_RULE>
0

> <NAME>
4'-Hydroxydiclofenac

> <CAS>
64118-84-9

> <SYNONYMS>
3' -Hydroxydiclofenac

$$$$