Geometry & MOs

Info

ID:

193777

PubChem CID:

78434629

Reduced:

O5H11C12 (1)

Stoich.:

A5B11C12 (1)

Weight, g/mol:

364.163672

ΔHf, kcal/mol:

-101.69

Dipole, Da:

6.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.782840

Charge, e:

 1

Chem-info

IUPAC name:

5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-1,5,6,7-tetrahydroindol-4-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C(=O)C=CC(=O)[O-])OC

DOS

IR

Vibrations