Geometry & MOs

Info

ID:

186856

PubChem CID:

77496047

Reduced:

O3N5C25H27 (1)

Stoich.:

A3B5C25D27 (1)

Weight, g/mol:

513.248838

ΔHf, kcal/mol:

1.37

Dipole, Da:

6.1

IP(EA), eV:

 -8.65(-2.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-(2-methoxypyridin-3-yl)-6-oxocyclohexa-2,4-dien-1-ylidene]-N-(5-pyridin-3-ylpyrazolidin-3-yl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide

Drug info:

PubChemData

Smile

CCNCCCNC(=O)C1C=CC2=NC(=C3C=C(C=CC3=O)C4=C(N=CC=C4)OC)NC2=C1

DOS

IR

Vibrations