Geometry & MOs

Info

ID:	41001
PubChem CID:	8145100
Reduced:	N3O4C22H32 (1)
Stoich.:	A3B4C22D32 (1)
Weight, g/mol:	399.198048
ΔH_f, kcal/mol:	-153.92
Dipole, Da:	3.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758174
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(3-phenyl-2-sulfanylidene-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=O)[C@@](NC2=O)(CC(C)C)C3=CC=CC=C3

DOS

IR

Vibrations