Geometry & MOs

Info

ID:	40147
PubChem CID:	8143645
Reduced:	OSN3C19H19 (1)
Stoich.:	ABC3D19E19 (1)
Weight, g/mol:	337.008804
ΔH_f, kcal/mol:	57.27
Dipole, Da:	8.02
IP(EA), eV:	-8.38(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-6-nitro-1H-benzimidazole

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)/C=C\2/C(=O)N=C(N2)SCC3=CC=CC=C3

DOS

IR

Vibrations