Geometry & MOs

Info

ID:	165853
PubChem CID:	74605362
Reduced:	SO2N4C22H33 (1)
Stoich.:	AB2C4D22E33 (1)
Weight, g/mol:	421.163771
ΔH_f, kcal/mol:	-80.83
Dipole, Da:	8.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754251
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-(3a,7a-dihydro-3H-indol-3-yl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoate

Drug info:

PubChemData

Smile

CC(C)[NH+](CCN1C(=O)C2=CC=CC=C2N=C1SC3CCCCNC3=O)C(C)C

DOS

IR

Vibrations