Metabolite Ranitidine S-Oxide
- Name
- Ranitidine S-Oxide
- Description
- Not Available
- Structure
Structure for Ranitidine S-Oxide
- Synonyms
- Not Available
- UNII
- TK8SB999BQ
- CAS number
- Not Available
- Weight
- Average: 330.4
Monoisotopic: 330.136176378 - Chemical Formula
- C13H22N4O4S
- InChI Key
- SKHXRNHSZTXSLP-UKTHLTGXSA-N
- InChI
- InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
- IUPAC Name
- dimethyl({5-[(2-{[(1E)-1-(methylamino)-2-nitroethenyl]amino}ethanesulfinyl)methyl]furan-2-yl}methyl)amine
- SMILES
- [H]\C(=C(\NC)NCCS(=O)CC1=CC=C(CN(C)C)O1)N(=O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.86838 predictedDeepCCS 1.0 (2019) [M+H]+ 178.2264 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.4504 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 2298464
- Predicted Properties
Property Value Source Water Solubility 0.854 mg/mL ALOGPS logP -0.39 ALOGPS logP -0.83 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 16.62 Chemaxon pKa (Strongest Basic) 7.69 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 103.33 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 96.75 m3·mol-1 Chemaxon Polarizability 34.81 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