Geometry & MOs

Info

ID:	164537
PubChem CID:	74414441
Reduced:	O2N5H20C25 (1)
Stoich.:	A2B5C20D25 (1)
Weight, g/mol:	399.219629
ΔH_f, kcal/mol:	75.56
Dipole, Da:	5.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.112032
Charge, e:	1

Chem-info

IUPAC name:

[4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypiperidin-1-yl]-(2-methylpyridin-3-yl)methanone

Drug info:

PubChemData

Smile

C1CN(C(C2=C1C3=CC=CC=C3N2)C4=CC=CC=N4)C(=O)C5=CN=C6C=CC=C[NH+]6C5=O

DOS

IR

Vibrations