Geometry & MOs

Info

ID:	192831
PubChem CID:	78317730
Reduced:	BrClO3N4H21C22 (1)
Stoich.:	ABC3D4E21F22 (1)
Weight, g/mol:	469.203528
ΔH_f, kcal/mol:	-42.8
Dipole, Da:	2.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.830895
Charge, e:	0

Chem-info

IUPAC name:

6-[(2-methylphenyl)sulfamoyl]-4-oxo-N-(1-phenylethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1Cl)C)OC2=[N+](C3C(=N2)N(C(=O)N(C3=O)C)C)CC4=CC(=CC=C4)Br

DOS

IR

Vibrations