Geometry & MOs

Info

ID:	166720
PubChem CID:	74724584
Reduced:	Cl2N3O4H20C23 (1)
Stoich.:	A2B3C4D20E23 (1)
Weight, g/mol:	453.123266
ΔH_f, kcal/mol:	-85.45
Dipole, Da:	2.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773079
Charge, e:	1

Chem-info

IUPAC name:

1-(2-methylsulfanylethyl)-5-(4-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)N2C(=O)C3C4CCC[NH+]4C5(C3C2=O)C6=C(C=CC(=C6)Cl)NC5=O

DOS

IR

Vibrations