Metabolite N-(2-methyl-3-chlorophenyl)-5-hydroxy-anthranilic acid
- Name
- N-(2-methyl-3-chlorophenyl)-5-hydroxy-anthranilic acid
- Description
- Not Available
- Structure
Structure for N-(2-methyl-3-chlorophenyl)-5-hydroxy-anthranilic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 423.85
Monoisotopic: 423.1084798 - Chemical Formula
- C20H22ClNO7
- InChI Key
- SSTPQRPTNXDLOW-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H22ClNO7/c1-9-12(21)3-2-4-13(9)22-14-7-10(23)5-6-11(14)15(24)8-16-17(25)18(26)19(27)20(28)29-16/h2-7,16-20,22-23,25-28H,8H2,1H3
- IUPAC Name
- 1-{2-[(3-chloro-2-methylphenyl)amino]-4-hydroxyphenyl}-2-(3,4,5,6-tetrahydroxyoxan-2-yl)ethan-1-one
- SMILES
- CC1=C(Cl)C=CC=C1NC1=CC(O)=CC=C1C(=O)CC1OC(O)C(O)C(O)C1O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.63847 predictedDeepCCS 1.0 (2019) [M+H]+ 188.99648 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.01033 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.88 mg/mL ALOGPS logP 1.9 ALOGPS logP 2.78 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 7.93 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 139.48 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 104.55 m3·mol-1 Chemaxon Polarizability 42.23 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon