Geometry & MOs

Info

ID:	314535
PubChem CID:	126622071
Reduced:	BrSN2O4C30H38 (1)
Stoich.:	ABC2D4E30F38 (1)
Weight, g/mol:	222.116841
ΔH_f, kcal/mol:	-51.81
Dipole, Da:	18.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.056281
Charge, e:	0

Chem-info

IUPAC name:

6-amino-3-ethyl-8-fluoro-4-methyl-3,4-dihydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)N(CCC[N+](C)(C)CCCOC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)S(=O)[O-])C.[Br-]

DOS

IR

Vibrations