Metabolite 4'-Hydroxydiclofenac
- Name
- 4'-Hydroxydiclofenac
- Description
- Not Available
- Structure
Structure for 4'-Hydroxydiclofenac
- Synonyms
- Not Available
- UNII
- NJF5O599EF
- CAS number
- Not Available
- Weight
- Average: 312.148
Monoisotopic: 311.011598637 - Chemical Formula
- C14H11Cl2NO3
- InChI Key
- KGVXVPRLBMWZLG-UHFFFAOYSA-N
- InChI
- 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)
- IUPAC Name
- 2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acid
- SMILES
- OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=C(O)C=C1Cl
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.7222468 predictedDarkChem Lite v0.1.0 [M-H]- 159.47728 predictedDeepCCS 1.0 (2019) [M+H]+ 163.5161468 predictedDarkChem Lite v0.1.0 [M+H]+ 161.83528 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.1894468 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.92842 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013974
- ChemSpider
- 104192
- BindingDB
- 50228767
- ChEBI
- 59613
- ChEMBL
- CHEMBL1030
- ZINC
- ZINC000002383046
- Predicted Properties
Property Value Source Water Solubility 0.00962 mg/mL ALOGPS logP 4.43 ALOGPS logP 3.96 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 3.76 Chemaxon pKa (Strongest Basic) -0.59 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 69.56 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 77.44 m3·mol-1 Chemaxon Polarizability 29.12 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