Geometry & MOs

Info

ID:	40076
PubChem CID:	8143530
Reduced:	SO3N4C19H21 (1)
Stoich.:	AB3C4D19E21 (1)
Weight, g/mol:	384.125612
ΔH_f, kcal/mol:	24.34
Dipole, Da:	5.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.780411
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methoxyphenyl)-5-nitro-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2C3=C(C=C(C=C3)[N+](=O)[O-])N(C2=S)C[NH+]4CCCC4

DOS

IR

Vibrations