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umifenovir hydrochloride

umifenovir hydrochloride

CAS: 131707-23-8

Formula: C22H26BrClN2O3S

SMILES: Cl[H].CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=CC(Br)=C(O)C(CN(C)C)=C12

IUPAC: ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate hydrochloride

InChI: InChI=1S/C22H25BrN2O3S.ClH/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3;/h6-11,26H,5,12-13H2,1-4H3;1H

Composition: C (51.42%), H (5.10%), Br (15.55%), Cl (6.90%), N (5.45%), O (9.34%), S (6.24%)

Molar Mass: 513.88

Atom Count: 56

Heavy Atom Count: 30

Properties
Properties
Common Names umifenovir hydrochloride
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 512.053605
Formal Charge 0
FSP3 0.32
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey OMZHXQXQJGCSKN-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 124.41
Topological Polar Surface Area 54.7
Polarizability 48.37
Ring Count 3
Rotatable Bond Count 8

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