Geometry & MOs

Info

ID:

181212

PubChem CID:

76715725

Reduced:

ClS2N3O6C38H44 (1)

Stoich.:

AB2C3D6E38F44 (1)

Weight, g/mol:

653.246752

ΔHf, kcal/mol:

-168.02

Dipole, Da:

4.6

IP(EA), eV:

 -9.13(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-ethenyl-1-[2-[4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CC2CCCCCC=CC3CC3(CC(=O)C4CC(CN4C2=O)OC5=NC6=C(S5)C=C(C=C6)Cl)C(=O)NS(=O)(=O)C7(CC7)C

DOS

IR

Vibrations