Geometry & MOs

Info

ID:	232655
PubChem CID:	87576647
Reduced:	ClO2N6C17H19 (1)
Stoich.:	AB2C6D17E19 (1)
Weight, g/mol:	465.127346
ΔH_f, kcal/mol:	-11.85
Dipole, Da:	5.62
IP(EA), eV:	-8.65(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C2C(=C1CN3CC(C4=C3N=C(N=C4Cl)N)CO)N=CN2)OC

DOS

IR

Vibrations