Geometry & MOs

Info

ID:	394839
PubChem CID:	135023921
Reduced:	NSO2C12H17 (1)
Stoich.:	ABC2D12E17 (1)
Weight, g/mol:	458.173625
ΔH_f, kcal/mol:	-42.86
Dipole, Da:	3.97
IP(EA), eV:	-8.42(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

CC(C)(C)S(=O)/N=C/C1=CC(=CC=C1)OC

DOS

IR

Vibrations