Geometry & MOs

Info

ID:	164886
PubChem CID:	74466678
Reduced:	N2O3C25H29 (1)
Stoich.:	A2B3C25D29 (1)
Weight, g/mol:	358.146347
ΔH_f, kcal/mol:	-39.17
Dipole, Da:	7.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.068941
Charge, e:	0

Chem-info

IUPAC name:

4-(1,3-benzothiazol-2-yl)-N-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)butanamide

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)C(CNC(=O)C2=CC=C(C=C2)COC3=CC=CC=C3)C4=CC=CO4

DOS

IR

Vibrations