Metabolite Ranitidine N-Oxide
- Name
- Ranitidine N-Oxide
- Description
- Not Available
- Structure
Structure for Ranitidine N-Oxide
- Synonyms
- Not Available
- UNII
- K131L1Z4KY
- CAS number
- Not Available
- Weight
- Average: 330.4
Monoisotopic: 330.136176378 - Chemical Formula
- C13H22N4O4S
- InChI Key
- DFJVUWAHTQPQCV-MDWZMJQESA-N
- InChI
- InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
- IUPAC Name
- N,N-dimethyl-1-(5-{[(2-{[(1E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide
- SMILES
- [H]\C(=C(\NC)NCCSCC1=CC=C(CN(C)(C)=O)O1)N(=O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.26576 predictedDeepCCS 1.0 (2019) [M+H]+ 178.81609 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.86908 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 2298463
- ZINC
- ZINC000022066285
- Predicted Properties
Property Value Source Water Solubility 0.0289 mg/mL ALOGPS logP -0.79 ALOGPS logP -0.14 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 18.06 Chemaxon pKa (Strongest Basic) 3.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 109.9 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 97.2 m3·mol-1 Chemaxon Polarizability 35.14 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon