Metabolite Arbidol M9-1 metabolite
- Name
- Arbidol M9-1 metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 542.44
Monoisotopic: 541.010815 - Chemical Formula
- C21H22BrN2O6S2
- InChI Key
- RVQNCSFJLJBWQW-UHFFFAOYSA-M
- InChI
- InChI=1S/C21H23BrN2O6S2/c1-4-29-21(25)19-17(12-31-13-8-6-5-7-9-13)23-16-10-15(22)20(30-32(26,27)28)14(18(16)19)11-24(2)3/h5-10,23H,4,11-12H2,1-3H3,(H,26,27,28)/p-1
- IUPAC Name
- 6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-2-[(phenylsulfanyl)methyl]-1H-indol-5-yl sulfate
- SMILES
- CCOC(=O)C1=C(CSC2=CC=CC=C2)NC2=CC(Br)=C(OS([O-])(=O)=O)C(CN(C)C)=C12
- Reactions
- Umifenovir Arbidol M3-1 metabolite
- Arbidol M3-1 metabolite Arbidol M9-1 metabolite
- Umifenovir Arbidol M3-1 metabolite
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.25311 predictedDeepCCS 1.0 (2019) [M+H]+ 200.51318 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.01045 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00256 mg/mL ALOGPS logP 3.84 ALOGPS logP 2.9 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) -2.2 Chemaxon pKa (Strongest Basic) 8.15 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 111.76 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 128.39 m3·mol-1 Chemaxon Polarizability 50.96 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon