Geometry & MOs

Info

ID:

163181

PubChem CID:

57654120

Reduced:

S4N5H17O17C20 (1)

Stoich.:

A4B5C17D17E20 (1)

Weight, g/mol:

500.067171

ΔHf, kcal/mol:

-344.58

Dipole, Da:

10.23

IP(EA), eV:

 -9.4(-2.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2Z)-2-(5-cyano-1-ethyl-4-methyl-2,6-dioxopyridin-3-ylidene)hydrazinyl]-5-[3-(trioxidanylsulfanyloxy)propyl]benzenesulfonic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)SOOO)N/N=C\2/C(=O)C=C/C(=N/NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O)/C2=O

DOS

IR

Vibrations