Metabolite M-4
- Name
- M-4
- Description
- Not Available
- Structure
Structure for M-4
- Synonyms
- Not Available
- UNII
- CTJ52M7FQT
- CAS number
- Not Available
- Weight
- Average: 330.296
Monoisotopic: 330.085186179 - Chemical Formula
- C16H14N2O6
- InChI Key
- BXLPPWLKFWCWOY-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H14N2O6/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/h4-7H,1-3H3,(H,19,20)
- IUPAC Name
- 5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid
- SMILES
- COC(=O)C1=C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(O)=O)=C(C)N=C1C
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.33778 predictedDeepCCS 1.0 (2019) [M+H]+ 170.70688 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.5304 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8172293
- ZINC
- ZINC000091363924
- Wikipedia
- M4
- Predicted Properties
Property Value Source Water Solubility 0.0899 mg/mL ALOGPS logP 2.42 ALOGPS logP -0.58 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 1.41 Chemaxon pKa (Strongest Basic) 6.37 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 119.63 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 83.82 m3·mol-1 Chemaxon Polarizability 31.44 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon