Geometry & MOs

Info

ID:	139306
PubChem CID:	52507222
Reduced:	OSF2N4H22C25 (1)
Stoich.:	ABC2D4E22F25 (1)
Weight, g/mol:	363.22972
ΔH_f, kcal/mol:	-23.87
Dipole, Da:	4.82
IP(EA), eV:	-8.98(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]piperidin-1-yl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C=NN=C2SCC(=O)N[C@@H](CC3=CC(=CC=C3)F)C4=CC(=CC=C4)F

DOS

IR

Vibrations