Metabolite N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid form 2
- Name
- N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid form 2
- Description
- Not Available
- Structure
Structure for N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid form 2
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 425.82
Monoisotopic: 425.0877443 - Chemical Formula
- C19H20ClNO8
- InChI Key
- CWLYXOCSUQCDKM-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H20ClNO8/c1-8-11(20)6-9(22)7-13(8)21-12-5-3-2-4-10(12)17(26)28-19-16(25)14(23)15(24)18(27)29-19/h2-7,14-16,18-19,21-25,27H,1H3
- IUPAC Name
- 3,4,5,6-tetrahydroxyoxan-2-yl 2-[(3-chloro-5-hydroxy-2-methylphenyl)amino]benzoate
- SMILES
- CC1=C(Cl)C=C(O)C=C1NC1=CC=CC=C1C(=O)OC1OC(O)C(O)C(O)C1O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.79123 predictedDeepCCS 1.0 (2019) [M+H]+ 189.14925 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.0993 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.47 mg/mL ALOGPS logP 1.78 ALOGPS logP 3.38 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 9.37 Chemaxon pKa (Strongest Basic) -2.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 148.71 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 101.13 m3·mol-1 Chemaxon Polarizability 41.01 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