Geometry & MOs

Info

ID:	228725
PubChem CID:	87565622
Reduced:	FN2O2S2C22H23 (1)
Stoich.:	AB2C2D2E22F23 (1)
Weight, g/mol:	494.155468
ΔH_f, kcal/mol:	-39.77
Dipole, Da:	3.65
IP(EA), eV:	-9.15(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)SC\1CCN(C/C1=C\C2=CN=CS2)C(C3=CC=CC=C3F)C(=O)C4CC4

DOS

IR

Vibrations