Geometry & MOs

Info

ID:	174969
PubChem CID:	75839767
Reduced:	SO2N3C19H30 (1)
Stoich.:	AB2C3D19E30 (1)
Weight, g/mol:	361.14467
ΔH_f, kcal/mol:	-52.98
Dipole, Da:	7.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752378
Charge, e:	1

Chem-info

IUPAC name:

1-(2-amino-2-oxoethyl)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C(=O)N1CCCC2(C1)CCC[NH+](C2)C)NC(=O)C3=CC=CS3

DOS

IR

Vibrations