Geometry & MOs

Info

ID:	41457
PubChem CID:	8145917
Reduced:	BrN2O2H17C21 (1)
Stoich.:	AB2C2D17E21 (1)
Weight, g/mol:	399.159434
ΔH_f, kcal/mol:	31.58
Dipole, Da:	5.4
IP(EA), eV:	-9.11(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-fluoroindole-2,3-dione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)OCC(=O)N/N=C\C3=CC=CC=C3Br

DOS

IR

Vibrations