Metabolite Promazine 5-sulfoxide
- Name
- Promazine 5-sulfoxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 300.418
Monoisotopic: 300.129633962 - Chemical Formula
- C17H20N2OS
- InChI Key
- KSHDHDWHIWBNHA-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H20N2OS/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)21(20)17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3
- IUPAC Name
- 10-[3-(dimethylamino)propyl]-10H-5lambda4-phenothiazin-5-one
- SMILES
- CN(C)CCCN1C2=CC=CC=C2S(=O)C2=CC=CC=C12
- Reactions
- Promazine Promazine 5-sulfoxide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.5478049 predictedDarkChem Lite v0.1.0 [M-H]- 161.52379 predictedDeepCCS 1.0 (2019) [M+H]+ 183.0747049 predictedDarkChem Lite v0.1.0 [M+H]+ 163.88179 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.9498049 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.97493 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013938
- ChemSpider
- 476589
- ChEBI
- 145225
- ChEMBL
- CHEMBL3544857
- Predicted Properties
Property Value Source Water Solubility 1.13 mg/mL ALOGPS logP 1.87 ALOGPS logP 2.56 Chemaxon logS -2.4 ALOGPS pKa (Strongest Basic) 9.1 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 23.55 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 90.32 m3·mol-1 Chemaxon Polarizability 33.51 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon