Geometry & MOs

Info

ID:	41455
PubChem CID:	8145915
Reduced:	ClN3O4C21H22 (1)
Stoich.:	AB3C4D21E22 (1)
Weight, g/mol:	413.114234
ΔH_f, kcal/mol:	-7.52
Dipole, Da:	5.49
IP(EA), eV:	-8.1(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-chloroindole-2,3-dione

Drug info:

PubChemData

Smile

C1C[NH+](CC[NH+]1CC2=CC3=C(C=C2)OCO3)CN4C5=C(C=C(C=C5)Cl)C(=O)C4=O

DOS

IR

Vibrations