Geometry & MOs

Info

ID:	68839
PubChem CID:	46509197
Reduced:	OSN3C23H25 (1)
Stoich.:	ABC3D23E25 (1)
Weight, g/mol:	417.154938
ΔH_f, kcal/mol:	8.52
Dipole, Da:	5.25
IP(EA), eV:	-8.86(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

Drug info:

PubChemData

Smile

C1CC(CN(C1)C(=O)CSC2=CC3=C(CCC3)C=C2)C4=NC5=CC=CC=C5N4

DOS

IR

Vibrations