Geometry & MOs

Info

ID:	228786
PubChem CID:	87565783
Reduced:	FS2O4N6H19C23 (1)
Stoich.:	AB2C4D6E19F23 (1)
Weight, g/mol:	451.138877
ΔH_f, kcal/mol:	-18.74
Dipole, Da:	6.38
IP(EA), eV:	-8.74(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

COCCOCC(=O)NC1=NC2=C(S1)C=C(C=C2)SC3=NN=C4N3N=C(C=C4)OC5=CC(=CC=C5)F

DOS

IR

Vibrations