Geometry & MOs

Info

ID:	173627
PubChem CID:	75664073
Reduced:	F2N2O3C27H31 (1)
Stoich.:	A2B2C3D27E31 (1)
Weight, g/mol:	496.267228
ΔH_f, kcal/mol:	-116.75
Dipole, Da:	3.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.789857
Charge, e:	1

Chem-info

IUPAC name:

N-(6-amino-1-benzyl-2,4-dioxo-1,3-diazinan-5-yl)-N-(2-methoxyethyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)acetamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[NH+]2CCN(CC2)CC(COC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)O

DOS

IR

Vibrations