Metabolite Arbidol M14-1 metabolite

Name
Arbidol M14-1 metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 572.47
Monoisotopic: 571.02138
Chemical Formula
C22H24BrN2O7S2
InChI Key
LIBLUKRRGFEJHV-UHFFFAOYSA-M
InChI
InChI=1S/C22H25BrN2O7S2/c1-5-31-22(26)20-18(13-33(27)14-9-7-6-8-10-14)25(4)17-11-16(23)21(32-34(28,29)30)15(19(17)20)12-24(2)3/h6-11H,5,12-13H2,1-4H3,(H,28,29,30)/p-1
IUPAC Name
2-[(benzenesulfinyl)methyl]-6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-1-methyl-1H-indol-5-yl sulfate
SMILES
CCOC(=O)C1=C(CS(=O)C2=CC=CC=C2)N(C)C2=CC(Br)=C(OS([O-])(=O)=O)C(CN(C)C)=C12
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-203.89467
predicted
DeepCCS 1.0 (2019)
[M+H]+207.03168
predicted
DeepCCS 1.0 (2019)
[M+Na]+214.53474
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.158 mg/mLALOGPS
logP3.25ALOGPS
logP1.64Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)-2.3Chemaxon
pKa (Strongest Basic)8.05Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area117.97 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity134.77 m3·mol-1Chemaxon
Polarizability53.47 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon