Metabolite N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid
- Name
- N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid
- Description
- Not Available
- Structure
Structure for N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 423.85
Monoisotopic: 423.1084798 - Chemical Formula
- C20H22ClNO7
- InChI Key
- JVZJMDXJOKJZOH-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H22ClNO7/c1-9-12(22-13-5-3-2-4-11(13)19(26)27)7-6-10(15(9)21)8-14-16(23)17(24)18(25)20(28)29-14/h2-7,14,16-18,20,22-25,28H,8H2,1H3,(H,26,27)
- IUPAC Name
- 2-({3-chloro-2-methyl-4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]phenyl}amino)benzoic acid
- SMILES
- CC1=C(Cl)C(CC2OC(O)C(O)C(O)C2O)=CC=C1NC1=CC=CC=C1C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.69212 predictedDeepCCS 1.0 (2019) [M+H]+ 189.05013 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.09282 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.1 mg/mL ALOGPS logP 1.68 ALOGPS logP 3.29 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 3.88 Chemaxon pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 139.48 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 104.59 m3·mol-1 Chemaxon Polarizability 41.37 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