Metabolite Diclofenac radical
- Name
- Diclofenac radical
- Description
- Not Available
- Structure
Structure for Diclofenac radical
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 296.15
Monoisotopic: 295.0161354 - Chemical Formula
- C14H11Cl2NO2
- InChI Key
- AQYLCCVBKGEDOM-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)/q+1
- IUPAC Name
- [2-(carboxymethyl)phenyl](2,6-dichlorophenyl)azaniumyl
- SMILES
- OC(=O)CC1=CC=CC=C1[NH+]C1=C(Cl)C=CC=C1Cl
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 154.36897 predictedDeepCCS 1.0 (2019) [M+H]+ 156.76454 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.78828 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00027 mg/mL ALOGPS logP 2.9 ALOGPS logP 3.87 Chemaxon logS -6.1 ALOGPS pKa (Strongest Acidic) 3.54 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 50.89 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 75.46 m3·mol-1 Chemaxon Polarizability 27.93 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon