Geometry & MOs

Info

ID:	229244
PubChem CID:	87567249
Reduced:	FSN4O4C20H23 (1)
Stoich.:	ABC4D4E20F23 (1)
Weight, g/mol:	535.170783
ΔH_f, kcal/mol:	-111.46
Dipole, Da:	3.49
IP(EA), eV:	-9.18(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid;hydrochloride

Drug info:

PubChemData

Smile

COC(=O)C(C1=CC=CC=C1F)C2(C3CN2CCC3S)C4=CN=NN4CCC(=O)O

DOS

IR

Vibrations