Geometry & MOs

Info

ID:	193086
PubChem CID:	78340106
Reduced:	O4N5C20H26 (1)
Stoich.:	A4B5C20D26 (1)
Weight, g/mol:	541.224657
ΔH_f, kcal/mol:	-113.1
Dipole, Da:	6.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.874631
Charge, e:	0

Chem-info

IUPAC name:

6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=C(C=C1)OC)NC(=O)C[N+]2=CN=C3C2C(=O)N(C(=O)N3C)C

DOS

IR

Vibrations