Geometry & MOs

Info

ID:

180850

PubChem CID:

76694593

Reduced:

Na2S3N4O9C14H14 (1)

Stoich.:

A2B3C4D9E14F14 (1)

Weight, g/mol:

627.070653

ΔHf, kcal/mol:

-394.03

Dipole, Da:

17.23

IP(EA), eV:

 -8.07(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

disodium;2-[[2-(carbamoylamino)-4-[[4-fluoro-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-methylbenzenesulfonate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)OOSCCOS(=O)(=O)[O-])N=NC2=CC(=C(C=C2N)N)S(=O)(=O)[O-].[Na+].[Na+]

DOS

IR

Vibrations