Geometry & MOs

Info

ID:	193836
PubChem CID:	78444552
Reduced:	OF2N3C19H22 (1)
Stoich.:	AB2C3D19E22 (1)
Weight, g/mol:	411.263425
ΔH_f, kcal/mol:	-11.18
Dipole, Da:	2.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757923
Charge, e:	2

Chem-info

IUPAC name:

N'-[2-(4-ethylpiperazine-1,4-diium-1-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide

Drug info:

PubChemData

Smile

CON=C(C[NH+]1CCN(CC1)C2=CC=CC=C2F)C3=CC=C(C=C3)F

DOS

IR

Vibrations