Metabolite chlorpromazine-N-oxide
- Name
- chlorpromazine-N-oxide
- Description
- Not Available
- Structure
Structure for chlorpromazine-N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 334.864
Monoisotopic: 334.090661637 - Chemical Formula
- C17H19ClN2OS
- InChI Key
- LFDFWIIFGRXCFR-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3
- IUPAC Name
- 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropanamine oxide
- SMILES
- CN(C)(=O)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-3192000000-b58a61a04eff14215133 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.7815771 predictedDarkChem Lite v0.1.0 [M-H]- 164.4253 predictedDeepCCS 1.0 (2019) [M+H]+ 181.6452771 predictedDarkChem Lite v0.1.0 [M+H]+ 166.78328 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.6106771 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.87642 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060573
- KEGG Compound
- C10966
- ChemSpider
- 391338
- BindingDB
- 82476
- ChEBI
- 3648
- ChEMBL
- CHEMBL3220941
- Predicted Properties
Property Value Source Water Solubility 0.000583 mg/mL ALOGPS logP 1.84 ALOGPS logP 3.41 Chemaxon logS -5.8 ALOGPS pKa (Strongest Basic) 4.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 30.12 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 95.8 m3·mol-1 Chemaxon Polarizability 36.1 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