Geometry & MOs

Info

ID:	40433
PubChem CID:	8144117
Reduced:	SN4C19H23 (1)
Stoich.:	AB4C19D23 (1)
Weight, g/mol:	336.171202
ΔH_f, kcal/mol:	93.88
Dipole, Da:	3.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.797778
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2N(C1=S)C[NH+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations