Geometry & MOs

Info

ID:

181107

PubChem CID:

76715619

Reduced:

S2N4O7C49H60 (1)

Stoich.:

A2B4C7D49E60 (1)

Weight, g/mol:

894.405993

ΔHf, kcal/mol:

-167.6

Dipole, Da:

11.3

IP(EA), eV:

 -8.84(-1.28)

Spin(Sz, S2):

 None, None

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]oxy-1-[2-[(3-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1N=C(C=C2OC3CC(N(C3)C(=O)C(CCCCCC=C)CC4=CC=CC=C4)C(=O)CC5(CC5C=C)C(=O)NS(=O)(=O)C6(CC6)C)C7=NC(=CS7)C(C)C)OC

DOS

IR

Vibrations