Geometry & MOs

Info

ID:	228933
PubChem CID:	87566268
Reduced:	O5C7H13 (2)
Stoich.:	A5B7C13 (2)
Weight, g/mol:	521.155134
ΔH_f, kcal/mol:	-463.26
Dipole, Da:	7.84
IP(EA), eV:	-10.5(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCOC(CC(=O)O)(CC(=O)O)C(=O)O.C(COCCO)O

DOS

IR

Vibrations