Geometry & MOs

Info

ID:	228820
PubChem CID:	87565872
Reduced:	O9C11H20 (1)
Stoich.:	A9B11C20 (1)
Weight, g/mol:	537.175656
ΔH_f, kcal/mol:	-421.25
Dipole, Da:	11.08
IP(EA), eV:	-10.65(0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-[(Z)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-5-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

COC(C(CC(=O)O)C(=O)O)C(=O)O.C(CCO)CO

DOS

IR

Vibrations