Geometry & MOs

Info

ID:	41702
PubChem CID:	8146886
Reduced:	OS2N4C17H21 (1)
Stoich.:	AB2C4D17E21 (1)
Weight, g/mol:	321.038354
ΔH_f, kcal/mol:	74.39
Dipole, Da:	6.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.811669
Charge, e:	0

Chem-info

IUPAC name:

2-[(3,4-difluorophenyl)sulfanylmethyl]-6-nitro-1H-benzimidazole

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CC=C1)CN2C(=S)OC(=N2)CC3=CSC(=N3)C

DOS

IR

Vibrations