Metabolite N-acetyl-2-chloro-p-aminobenzoic acid
- Name
- N-acetyl-2-chloro-p-aminobenzoic acid
- Description
- Not Available
- Structure
Structure for N-acetyl-2-chloro-p-aminobenzoic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 213.62
Monoisotopic: 213.0192708 - Chemical Formula
- C9H8ClNO3
- InChI Key
- TZXJLFBEXYSTJG-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H8ClNO3/c1-5(12)11-6-2-3-7(9(13)14)8(10)4-6/h2-4H,1H3,(H,11,12)(H,13,14)
- IUPAC Name
- 2-chloro-4-acetamidobenzoic acid
- SMILES
- CC(=O)NC1=CC(Cl)=C(C=C1)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 157956
- ZINC
- ZINC000000045787
- Predicted Properties
Property Value Source Water Solubility 0.317 mg/mL ALOGPS logP 1.62 ALOGPS logP 1.47 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 3.16 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 52.98 m3·mol-1 Chemaxon Polarizability 19.92 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