Mrv0541 06191310372D          

 20 21  0  0  0  0            999 V2000
    9.7896   -4.8539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9316   -4.8539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6461   -1.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0751   -1.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607   -4.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0751   -2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0751   -3.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607   -2.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607   -4.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7896   -2.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7896   -4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5040   -2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5040   -3.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0751   -5.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461   -5.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0751   -6.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461   -6.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607   -6.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7896   -6.5040    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
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022027

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
HYPJZSYXUWYJDG-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl2NO3

> <MOLECULAR_WEIGHT>
312.148

> <EXACT_MASS>
311.011598637

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.95427228271263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2,6-dichloro-3-hydroxyphenyl)amino]phenyl}acetic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.9554439116666664

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.650301261354701

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8231686498283515

> <JCHEM_PKA_STRONGEST_BASIC>
-2.376077200322209

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
77.44230000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-hydroxydiclofenac

> <JCHEM_VEBER_RULE>
0

> <NAME>
3'-Hydroxydiclofenac

> <CAS>
69002-85-3

$$$$