Geometry & MOs

Info

ID:	174805
PubChem CID:	75817427
Reduced:	F3N3O4C17H20 (1)
Stoich.:	A3B3C4D17E20 (1)
Weight, g/mol:	385.247775
ΔH_f, kcal/mol:	-296.76
Dipole, Da:	7.6
IP(EA), eV:	-9.28(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

1-[1-(2-methoxyphenyl)ethyl]-3-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]urea

Drug info:

PubChemData

Smile

C1CC(OC1)C(=O)N2CCN(CC2)C(=O)NC3=CC(=C(C=C3)OC(F)F)F

DOS

IR

Vibrations