Geometry & MOs

Info

ID:	167055
PubChem CID:	74774054
Reduced:	N3O5H18C20 (1)
Stoich.:	A3B5C18D20 (1)
Weight, g/mol:	305.202917
ΔH_f, kcal/mol:	-63.23
Dipole, Da:	8.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761655
Charge, e:	1

Chem-info

IUPAC name:

4-fluoro-N-[[1-(2-methylbut-2-enyl)piperidin-1-ium-3-yl]methyl]benzamide

Drug info:

PubChemData

Smile

CCN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])NC(CC3=CC=CC=C3)C(=O)[O-]

DOS

IR

Vibrations