Geometry & MOs

Info

ID:

13850

PubChem CID:

399354

Reduced:

S2N4O5C28H29 (1)

Stoich.:

A2B4C5D28E29 (1)

Weight, g/mol:

565.157937

ΔHf, kcal/mol:

-78.08

Dipole, Da:

6.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.956237

Charge, e:

 1

Chem-info

IUPAC name:

S-[2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate

Drug info:

PubChemData

Smile

CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SC(=O)CCCC[N+]4=CC=CC=C4

DOS

IR

Vibrations