Geometry & MOs

Info

ID:

192485

PubChem CID:

78274368

Reduced:

ClN4O6H18C19 (1)

Stoich.:

AB4C6D18E19 (1)

Weight, g/mol:

499.108542

ΔHf, kcal/mol:

-154.39

Dipole, Da:

0.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757664

Charge, e:

 1

Chem-info

IUPAC name:

10-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)OCC(=O)C3C(=[N+](C(=O)N(C3=O)C)C)N

DOS

IR

Vibrations