Geometry & MOs

Info

ID:	329549
PubChem CID:	126738044
Reduced:	NH23C39 (1)
Stoich.:	AB23C39 (1)
Weight, g/mol:	520.258674
ΔH_f, kcal/mol:	176.58
Dipole, Da:	1.87
IP(EA), eV:	-7.96(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(C=CC4=C3C5=CC=CC=C5N4)C6=C2C7=CC=CC=C7C68C9=CC=CC=C9C1=CC=CC=C81

DOS

IR

Vibrations