IH5
  Mrv0541 02231216452D          

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M  END
> <DATABASE_ID>
DB03176

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CC(OC2=C(Cl)C=C(CC(O)=O)C=C2Cl)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)

> <INCHI_KEY>
InChIKey=OZYQIQVPUZANTM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.26130998226948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
354.042564414

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16Cl2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.26081447

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
355.213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.158243143083883

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2695078166570863

> <JCHEM_PKA_STRONGEST_BASIC>
-5.660688657903603

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
89.38770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,5-dichloro-4-(4-hydroxy-3-isopropylphenoxy)phenyl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03176

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-Dichloro-4-[(4-Hydroxy-3-Isopropylphenoxy)Phenylacetic Acid

$$$$