Geometry & MOs

Info

ID:

181213

PubChem CID:

76715726

Reduced:

S2N4O6C33H41 (1)

Stoich.:

A2B4C6D33E41 (1)

Weight, g/mol:

652.238927

ΔHf, kcal/mol:

-118.9

Dipole, Da:

13.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.763310

Charge, e:

 0

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-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1N=C(C=C2OC3CC([NH2+]C3)C(=O)CC4(CC4C=C)C(=O)NS(=O)(=O)C5(CC5)C)C6=NC(=CS6)C(C)C)OC

DOS

IR

Vibrations