Metabolite PRT062803
- Name
- PRT062803
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- QM4L396SZA
- CAS number
- Not Available
- Weight
- Average: 277.71
Monoisotopic: 277.0618043 - Chemical Formula
- C13H12ClN3O2
- InChI Key
- GCCIHZVIPXGAPR-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H12ClN3O2/c1-19-9-3-4-11(15)10(6-9)13(18)17-12-5-2-8(14)7-16-12/h2-7H,15H2,1H3,(H,16,17,18)
- IUPAC Name
- 2-amino-N-(5-chloropyridin-2-yl)-5-methoxybenzamide
- SMILES
- COC1=CC=C(N)C(=C1)C(=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]- 163.53001 predictedDeepCCS 1.0 (2019) [M+H]+ 165.88802 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.98119 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 10656754
- ZINC
- ZINC000037846854
- Predicted Properties
Property Value Source Water Solubility 0.141 mg/mL ALOGPS logP 2.03 ALOGPS logP 2.71 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 14.68 Chemaxon pKa (Strongest Basic) 2.75 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 77.24 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 75.72 m3·mol-1 Chemaxon Polarizability 27.92 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