Geometry & MOs

Info

ID:	145065
PubChem CID:	53455028
Reduced:	SO2N3C18H22 (1)
Stoich.:	AB2C3D18E22 (1)
Weight, g/mol:	360.192331
ΔH_f, kcal/mol:	31.71
Dipole, Da:	16.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.855120
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-[[2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl)acetyl]amino]benzoate

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2=NC(=O)C(=CC3=CC=C(C=C3)OCC=C)S2

DOS

IR

Vibrations