Metabolite PRT062802
- Name
- PRT062802
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- QB2G5YT2L2
- CAS number
- Not Available
- Weight
- Average: 192.218
Monoisotopic: 192.089877634 - Chemical Formula
- C10H12N2O2
- InChI Key
- SGNVDUFAYWYCAY-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H12N2O2/c1-12(2)9(11)7-3-5-8(6-4-7)10(13)14/h3-6,11H,1-2H3,(H,13,14)
- IUPAC Name
- 4-(N,N-dimethylcarbamimidoyl)benzoic acid
- SMILES
- CN(C)C(=N)C1=CC=C(C=C1)C(O)=O
- Reactions
- Betrixaban PRT062802
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.04192 predictedDeepCCS 1.0 (2019) [M+H]+ 142.36969 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.33572 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 11502036
- ZINC
- ZINC000004343571
- Predicted Properties
Property Value Source Water Solubility 0.432 mg/mL ALOGPS logP 0.6 ALOGPS logP -0.55 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 2.91 Chemaxon pKa (Strongest Basic) 12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 64.39 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 65.06 m3·mol-1 Chemaxon Polarizability 20.11 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