Geometry & MOs

Info

ID:	166683
PubChem CID:	74723222
Reduced:	FN2O2C17H20 (1)
Stoich.:	AB2C2D17E20 (1)
Weight, g/mol:	366.112367
ΔH_f, kcal/mol:	-68.61
Dipole, Da:	4.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.998325
Charge, e:	-1

Chem-info

IUPAC name:

4-oxo-4-[pyridin-4-ylmethyl(2-pyrrolidin-1-ylsulfonylethyl)amino]but-2-enoate

Drug info:

PubChemData

Smile

C1CC[NH+](C1)C(CNC(=O)C2=CC=C(C=C2)F)C3=CC=CO3

DOS

IR

Vibrations