Metabolite Diclofenac

Name
Diclofenac
HMDB ID
HMDB14724
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 296.149
Monoisotopic: 295.016684015
Chemical Formula
C14H11Cl2NO2
InChI Key
DCOPUUMXTXDBNB-UHFFFAOYSA-N
InChI
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
IUPAC Name
2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid
SMILES
OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.00447 mg/mLALOGPS
logP4.98ALOGPS
logP4.26ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)4ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.46 m3·mol-1ChemAxon
Polarizability27.93 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon