Metabolite PRT062799
- Name
- PRT062799
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- JH6MAQ7LWG
- CAS number
- Not Available
- Weight
- Average: 263.68
Monoisotopic: 263.0461543 - Chemical Formula
- C12H10ClN3O2
- InChI Key
- IJVNOMSUPXQLGU-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H10ClN3O2/c13-7-1-4-11(15-6-7)16-12(18)9-5-8(17)2-3-10(9)14/h1-6,17H,14H2,(H,15,16,18)
- IUPAC Name
- 2-amino-N-(5-chloropyridin-2-yl)-5-hydroxybenzamide
- SMILES
- NC1=CC=C(O)C=C1C(=O)NC1=CC=C(Cl)C=N1
- Reactions
- Betrixaban PRT062803
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 156.59227 predictedDeepCCS 1.0 (2019) [M+H]+ 158.95027 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.04341 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 55447035
- Predicted Properties
Property Value Source Water Solubility 0.515 mg/mL ALOGPS logP 2.51 ALOGPS logP 2.56 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 9.7 Chemaxon pKa (Strongest Basic) 3.06 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 88.24 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 71.23 m3·mol-1 Chemaxon Polarizability 25.82 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon