Geometry & MOs

Info

ID:	229132
PubChem CID:	87567028
Reduced:	FSO3N4C22H25 (1)
Stoich.:	ABC3D4E22F25 (1)
Weight, g/mol:	466.124168
ΔH_f, kcal/mol:	-49.54
Dipole, Da:	7.03
IP(EA), eV:	-9.32(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)CN1C(=CN=N1)/C=C\2/CN(CCC2S)C(C3=CC=CC=C3F)C(=O)C4CC4

DOS

IR

Vibrations