Geometry & MOs

Info

ID:	166667
PubChem CID:	74723149
Reduced:	FSN2O5H18C19 (1)
Stoich.:	ABC2D5E18F19 (1)
Weight, g/mol:	380.128017
ΔH_f, kcal/mol:	-173.93
Dipole, Da:	6.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.791751
Charge, e:	-1

Chem-info

IUPAC name:

4-oxo-4-[2-piperidin-1-ylsulfonylethyl(pyridin-3-ylmethyl)amino]but-2-enoate

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)[O-])C(=O)CCN2C(=O)C(=CC3=CC=CC=C3F)SC2=O

DOS

IR

Vibrations