Geometry & MOs

Info

ID:	41381
PubChem CID:	8145759
Reduced:	N3O5C23H28 (1)
Stoich.:	A3B5C23D28 (1)
Weight, g/mol:	390.077607
ΔH_f, kcal/mol:	-114.64
Dipole, Da:	7.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767315
Charge, e:	1

Chem-info

IUPAC name:

5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[C@@H]2CCC[NH+]2CC3=NC(=O)C4=CC(=C(C=C4N3)OC)OC)OC

DOS

IR

Vibrations