Geometry & MOs

Info

ID:	229038
PubChem CID:	87566824
Reduced:	NO3C11H18 (1)
Stoich.:	AB3C11D18 (1)
Weight, g/mol:	493.160219
ΔH_f, kcal/mol:	-95.74
Dipole, Da:	7.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755735
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[N+](C)(C)CC(=O)O.C1=CC=C(C=C1)O

DOS

IR

Vibrations