Geometry & MOs

Info

ID:	166434
PubChem CID:	74688919
Reduced:	N2O6H17C20 (1)
Stoich.:	A2B6C17D20 (1)
Weight, g/mol:	409.14895
ΔH_f, kcal/mol:	-53.9
Dipole, Da:	9.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.019376
Charge, e:	0

Chem-info

IUPAC name:

benzyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

Drug info:

PubChemData

Smile

COCCN1C(C(=C(C2=CC=CC=C2)[O-])C(=O)C1=O)C3=CC=CC=C3[N+](=O)[O-]

DOS

IR

Vibrations