Geometry & MOs

Info

ID:	134045
PubChem CID:	51630740
Reduced:	SO3N4C20H33 (1)
Stoich.:	AB3C4D20E33 (1)
Weight, g/mol:	425.24269
ΔH_f, kcal/mol:	-94.91
Dipole, Da:	5.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.980583
Charge, e:	0

Chem-info

IUPAC name:

N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide

Drug info:

PubChemData

Smile

CCS(=O)(=O)N1CCC(CC1)NC(=O)CN2CC[NH+](CC2)CC3=CC=CC=C3

DOS

IR

Vibrations