Metabolite 2-chloro-p-aminobenzoic acid
- Name
- 2-chloro-p-aminobenzoic acid
- Description
- Not Available
- Structure
Structure for 2-chloro-p-aminobenzoic acid
- Synonyms
- Not Available
- UNII
- Y3S6924IA6
- CAS number
- Not Available
- Weight
- Average: 171.58
Monoisotopic: 171.0087061 - Chemical Formula
- C7H6ClNO2
- InChI Key
- MBDUKNCPOPMRJQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)
- IUPAC Name
- 4-amino-2-chlorobenzoic acid
- SMILES
- NC1=CC(Cl)=C(C=C1)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0246340
- ChemSpider
- 16238
- ChEBI
- 59472
- ChEMBL
- CHEMBL3278354
- ZINC
- ZINC000000156642
- Predicted Properties
Property Value Source Water Solubility 1.21 mg/mL ALOGPS logP 1.52 ALOGPS logP 1.26 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 3.81 Chemaxon pKa (Strongest Basic) 1.97 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 42.82 m3·mol-1 Chemaxon Polarizability 15.54 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon