Geometry & MOs

Info

ID:

13842

PubChem CID:

399346

Reduced:

S2O4N5C29H30 (1)

Stoich.:

A2B4C5D29E30 (1)

Weight, g/mol:

576.173922

ΔHf, kcal/mol:

-63.41

Dipole, Da:

7.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.951465

Charge, e:

 1

Chem-info

IUPAC name:

S-[2-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SC(=O)CCCC[N+]4=CC=CC=C4)C

DOS

IR

Vibrations