Geometry & MOs

Info

ID:

13844

PubChem CID:

399348

Reduced:

S2N5O6C29H30 (1)

Stoich.:

A2B5C6D29E30 (1)

Weight, g/mol:

608.163751

ΔHf, kcal/mol:

-129.56

Dipole, Da:

8.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.956083

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SC(=O)CCCC[N+]4=CC=CC=C4)OC

DOS

IR

Vibrations