Geometry & MOs

Info

ID:	229479
PubChem CID:	87567803
Reduced:	O3C6H13 (2)
Stoich.:	A3B6C13 (2)
Weight, g/mol:	521.155134
ΔH_f, kcal/mol:	-304.77
Dipole, Da:	2.7
IP(EA), eV:	-9.94(0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C(=O)O)OC.C(CCOCCCCO)CO

DOS

IR

Vibrations