Geometry & MOs

Info

ID:	194810
PubChem CID:	78592943
Reduced:	SO2N3C22H26 (1)
Stoich.:	AB2C3D22E26 (1)
Weight, g/mol:	408.168522
ΔH_f, kcal/mol:	14.5
Dipole, Da:	12.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.866202
Charge, e:	0

Chem-info

IUPAC name:

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

Drug info:

PubChemData

Smile

C[NH+](CC1=CC=C(C=C1)OCC=C)CC2=NC(=O)C3C4=C(CCCC4)SC3=N2

DOS

IR

Vibrations