Metabolite Arbidol M15 metabolite
- Name
- Arbidol M15 metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 574.44
Monoisotopic: 573.000645 - Chemical Formula
- C21H22BrN2O8S2
- InChI Key
- APANBAWACOMAFA-UHFFFAOYSA-M
- InChI
- InChI=1S/C21H23BrN2O8S2/c1-4-31-21(25)19-17(12-33(26,27)13-8-6-5-7-9-13)24(3)16-10-15(22)20(32-34(28,29)30)14(11-23-2)18(16)19/h5-10,23H,4,11-12H2,1-3H3,(H,28,29,30)/p-1
- IUPAC Name
- 2-[(benzenesulfonyl)methyl]-6-bromo-3-(ethoxycarbonyl)-1-methyl-4-[(methylamino)methyl]-1H-indol-5-yl sulfate
- SMILES
- CCOC(=O)C1=C(CS(=O)(=O)C2=CC=CC=C2)N(C)C2=CC(Br)=C(OS([O-])(=O)=O)C(CNC)=C12
- Reactions
- Umifenovir Arbidol M7 metabolite
- Arbidol M7 metabolite Arbidol M21 metabolite
- Arbidol M7 metabolite Arbidol M15 metabolite
- Umifenovir Arbidol M7 metabolite
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.35706 predictedDeepCCS 1.0 (2019) [M+H]+ 209.75261 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.66515 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0416 mg/mL ALOGPS logP 2.17 ALOGPS logP 1.62 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) -2.4 Chemaxon pKa (Strongest Basic) 8.88 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 143.83 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 128.53 m3·mol-1 Chemaxon Polarizability 52.15 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