Geometry & MOs

Info

ID:	338063
PubChem CID:	127258694
Reduced:	NSO4C18H19 (1)
Stoich.:	ABC4D18E19 (1)
Weight, g/mol:	211.120843
ΔH_f, kcal/mol:	-67.16
Dipole, Da:	7.8
IP(EA), eV:	-8.86(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2E)-2-piperidin-2-ylideneethyl] 3-oxobutanoate

Drug info:

PubChemData

Smile

CC(C)CC(=O)OC1=CC(=C(C=C1)[N+](=O)[O-])SCC2=CC=CC=C2

DOS

IR

Vibrations