Geometry & MOs

Info

ID:	228764
PubChem CID:	87565703
Reduced:	SF3N3O5C18H24 (1)
Stoich.:	AB3C3D5E18F24 (1)
Weight, g/mol:	337.146013
ΔH_f, kcal/mol:	-338.73
Dipole, Da:	3.41
IP(EA), eV:	-8.92(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate

Drug info:

PubChemData

Smile

CCOC(=O)CCN1C=CC(=N1)/C=C/2\CNCC[C@@H]2SC(=O)C.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations