Geometry & MOs

Info

ID:	134211
PubChem CID:	51662977
Reduced:	F2N3O3H16C23 (1)
Stoich.:	A2B3C3D16E23 (1)
Weight, g/mol:	354.166746
ΔH_f, kcal/mol:	-97.34
Dipole, Da:	11.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.917958
Charge, e:	2

Chem-info

IUPAC name:

2-[4-(1H-imidazol-3-ium-3-yl)piperidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=CC=C(C=C2)F)C)/C=C/3\C(=O)N=C(N(C3=O)C4=CC=C(C=C4)F)[O-]

DOS

IR

Vibrations