Geometry & MOs

Info

ID:	231778
PubChem CID:	87574645
Reduced:	N2O4C9H19 (1)
Stoich.:	A2B4C9D19 (1)
Weight, g/mol:	447.057513
ΔH_f, kcal/mol:	-153.51
Dipole, Da:	13.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756073
Charge, e:	0

Chem-info

IUPAC name:

[7-acetyl-4,4-dimethyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroquinolin-6-yl] trifluoromethanesulfonate

Drug info:

PubChemData

Smile

CN(C)CC(=O)[O-].C[N+](C)(C)CC(=O)[O-]

DOS

IR

Vibrations