Geometry & MOs

Info

ID:	229041
PubChem CID:	87566832
Reduced:	OSN3C5H6 (2)
Stoich.:	ABC3D5E6 (2)
Weight, g/mol:	507.175869
ΔH_f, kcal/mol:	-18.57
Dipole, Da:	6.06
IP(EA), eV:	-9.44(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[3-[(E)-[(4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)NC(=O)SC(=N)N)NC(=O)SC(=N)N

DOS

IR

Vibrations