Geometry & MOs

Info

ID:	232656
PubChem CID:	87576648
Reduced:	N2F3O6H20C22 (1)
Stoich.:	A2B3C6D20E22 (1)
Weight, g/mol:	467.142996
ΔH_f, kcal/mol:	-299.28
Dipole, Da:	11.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755270
Charge, e:	1

Chem-info

IUPAC name:

3-methyl-1-(4-nitrophenyl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-ium-1,3-dicarboxylic acid

Drug info:

PubChemData

Smile

CC1(CC(C[N+](C1)(C2=CC=C(C=C2)[N+](=O)[O-])C(=O)[O-])C3=CC=C(C=C3)CC(F)(F)F)C(=O)[O-]

DOS

IR

Vibrations