Geometry & MOs

Info

ID:	228944
PubChem CID:	87566317
Reduced:	SO3N4C18H28 (1)
Stoich.:	AB3C4D18E28 (1)
Weight, g/mol:	433.147156
ΔH_f, kcal/mol:	-112.22
Dipole, Da:	4.76
IP(EA), eV:	-8.62(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid

Drug info:

PubChemData

Smile

CC(=O)SC\1CCNC/C1=C\C2=NN(C=C2)CCNC(=O)OC(C)(C)C

DOS

IR

Vibrations