Geometry & MOs

Info

ID:	135883
PubChem CID:	51952687
Reduced:	S2N3O3C19H21 (1)
Stoich.:	A2B3C3D19E21 (1)
Weight, g/mol:	403.1957
ΔH_f, kcal/mol:	-33.25
Dipole, Da:	8.5
IP(EA), eV:	-8.46(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-propan-2-yl-2-[4-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-1,4-diazepan-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CS(=O)(=O)N[C@H]1CCCN(C1)C(=O)NC2=CC=CC(=C2)C#CC3=CC=CS3

DOS

IR

Vibrations