Geometry & MOs

Info

ID:

181146

PubChem CID:

76715658

Reduced:

S2F3N5O8C49H58 (1)

Stoich.:

A2B3C5D8E49F58 (1)

Weight, g/mol:

743.340436

ΔHf, kcal/mol:

-369.34

Dipole, Da:

4.84

IP(EA), eV:

 -8.72(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-ethenyl-1-[2-[1-[2-[(3-fluoro-5-methylphenyl)methyl]non-8-enoyl]-4-isoquinolin-1-yloxypyrrolidin-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)NC4=CC(=CC=C4)OC(F)(F)F)C(=O)CC5(CC5C=C)C(=O)NS(=O)(=O)C6(CC6)C)C7=NC(=CS7)C(C)C)OC

DOS

IR

Vibrations