Geometry & MOs

Info

ID:	166765
PubChem CID:	74731246
Reduced:	ClN3O5C26H30 (1)
Stoich.:	AB3C5D26E30 (1)
Weight, g/mol:	393.181432
ΔH_f, kcal/mol:	-173.08
Dipole, Da:	6.74
IP(EA), eV:	-8.98(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-5-methylindole-2,3-dione

Drug info:

PubChemData

Smile

CC1(COC(C2N1C(C3C2N(C(=O)N(C3=O)C)C)C4=CC=C(C=C4)OC)C5=C(C=CC(=C5)Cl)O)C

DOS

IR

Vibrations