Metabolite 4-anilino-4-oxobutanoic acid
- Name
- 4-anilino-4-oxobutanoic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- L4V0G8222E
- CAS number
- Not Available
- Weight
- Average: 193.1992
Monoisotopic: 193.073893223 - Chemical Formula
- C10H11NO3
- InChI Key
- KTFGFGGLCMGYTP-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
- IUPAC Name
- 3-(phenyl-C-hydroxycarbonimidoyl)propanoic acid
- SMILES
- OC(=O)CCC(O)=NC1=CC=CC=C1
- Reactions
- Vorinostat 4-anilino-4-oxobutanoic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 149.7655362 predictedDarkChem Lite v0.1.0 [M-H]- 136.1632 predictedDeepCCS 1.0 (2019) [M+H]+ 149.9643362 predictedDarkChem Lite v0.1.0 [M+H]+ 138.72777 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.2036362 predictedDarkChem Lite v0.1.0 [M+Na]+ 147.06578 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060758
- ChemSpider
- 7316
- BindingDB
- 50136839
- ChEBI
- 173931
- ChEMBL
- CHEMBL152730
- ZINC
- ZINC000000083831
- Predicted Properties
Property Value Source Water Solubility 0.385 mg/mL ALOGPS logP 0.95 ALOGPS logP 1.76 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 4.05 Chemaxon pKa (Strongest Basic) 1.44 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 69.89 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 52.57 m3·mol-1 Chemaxon Polarizability 19.71 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon