Geometry & MOs

Info

ID:	438301
PubChem CID:	135228033
Reduced:	BrO2N4H13C17 (1)
Stoich.:	AB2C4D13E17 (1)
Weight, g/mol:	395.185844
ΔH_f, kcal/mol:	85.7
Dipole, Da:	6.03
IP(EA), eV:	-9.14(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(3,5-dimethyltriazol-4-yl)-1-(dipyridin-2-ylmethyl)-2-methylbenzimidazole

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)C(C2=CC=CC=N2)NC3=C(C=CC(=C3)Br)[N+](=O)[O-]

DOS

IR

Vibrations