Geometry & MOs

Info

ID:

40434

PubChem CID:

8144122

Reduced:

O2N3C20H22 (1)

Stoich.:

A2B3C20D22 (1)

Weight, g/mol:

335.163377

ΔHf, kcal/mol:

1.06

Dipole, Da:

6.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.804935

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N(C(=O)C2=O)C[NH+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations