Geometry & MOs

Info

ID:	137912
PubChem CID:	52283098
Reduced:	SO2N4C18H26 (1)
Stoich.:	AB2C4D18E26 (1)
Weight, g/mol:	437.173742
ΔH_f, kcal/mol:	-59.99
Dipole, Da:	5.27
IP(EA), eV:	-8.9(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[[2-(3-fluorophenoxy)pyridin-3-yl]methyl]-3-[6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-yl]urea

Drug info:

PubChemData

Smile

CC1=CC(=NN1C[C@@H](C)CNC(=O)C[C@@H](C2=CC=CS2)NC(=O)C)C

DOS

IR

Vibrations