Geometry & MOs

Info

ID:	228763
PubChem CID:	87565697
Reduced:	O6C7H12 (1)
Stoich.:	A6B7C12 (1)
Weight, g/mol:	451.138877
ΔH_f, kcal/mol:	-265.43
Dipole, Da:	5.64
IP(EA), eV:	-10.76(-0.5)
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;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CCCOC(C(C(=O)O)O)C(=O)O

DOS

IR

Vibrations