Geometry & MOs

Info

ID:	40564
PubChem CID:	8144337
Reduced:	ClO2N4C16H22 (1)
Stoich.:	AB2C4D16E22 (1)
Weight, g/mol:	400.120526
ΔH_f, kcal/mol:	-59.43
Dipole, Da:	4.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763658
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methoxyphenyl)-3-(morpholin-4-ylmethyl)-5-nitrobenzimidazole-2-thione

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C[NH+](C)CC1=NC(=O)C2=C(N1)C=C(C=C2)Cl

DOS

IR

Vibrations