Metabolite M-3
- Name
- M-3
- Description
- Not Available
- Structure
Structure for M-3
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 332.312
Monoisotopic: 332.100836243 - Chemical Formula
- C16H16N2O6
- InChI Key
- JPXPPUOCSLMCHK-CQSZACIVSA-N
- InChI
- InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)/t14-/m1/s1
- IUPAC Name
- (4R)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
- SMILES
- COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.4302585 predictedDarkChem Lite v0.1.0 [M-H]- 173.46199 predictedDeepCCS 1.0 (2019) [M+H]+ 190.8469585 predictedDarkChem Lite v0.1.0 [M+H]+ 176.72203 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.3982585 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.99907 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 654463
- ZINC
- ZINC000019314837
- Wikipedia
- M3
- Predicted Properties
Property Value Source Water Solubility 0.0327 mg/mL ALOGPS logP 2.24 ALOGPS logP 1.44 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 3.51 Chemaxon pKa (Strongest Basic) -6.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 118.77 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 86.39 m3·mol-1 Chemaxon Polarizability 31.97 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