Geometry & MOs

Info

ID:	173518
PubChem CID:	75648234
Reduced:	N2O4H21C22 (1)
Stoich.:	A2B4C21D22 (1)
Weight, g/mol:	417.145047
ΔH_f, kcal/mol:	-47.55
Dipole, Da:	9.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.060063
Charge, e:	-1

Chem-info

IUPAC name:

3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

CN1C=C(C2=CC=CC=C21)C3C(C4=CC=CC=C4C(=O)N3CCOC)C(=O)[O-]

DOS

IR

Vibrations