Geometry & MOs

Info

ID:	164567
PubChem CID:	74417464
Reduced:	SN2O4C22H30 (1)
Stoich.:	AB2C4D22E30 (1)
Weight, g/mol:	447.256015
ΔH_f, kcal/mol:	-133.69
Dipole, Da:	6.24
IP(EA), eV:	-9.13(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[2-[1-[3-(4-fluorophenyl)prop-2-enyl]piperidin-1-ium-4-yl]pyrazol-3-yl]-4-phenylbutanamide

Drug info:

PubChemData

Smile

CS(=O)(=O)N1CCC(CC1)OC2=CC=CC(=C2)C(=O)NCCC3CC4CC3C=C4

DOS

IR

Vibrations