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Casrn : 68427-34-9

MolName : Potassium sodium 4-sulfonaphthalene-1,8-dicarboxylate 4-sulfonatonaphthalene-1,8-dicarboxylate (1/4/1/1)

MolecularFormula : K.C12H6O7S.C12H5O7S.Na.Na.Na.Na

Smiles : [O-]C(c1c(c(C([O-])=O)ccc2S([O-])(=O)=O)c2ccc1)=O.[O-]C(c1c(c(C([O-])=O)ccc2S(O)(=O)=O)c2ccc1)=O.[Na+].[Na+].[Na+].[Na+].[K+]

InChI : InChI=1S/2C12H8O7S.K.4Na/c2*13-11(14)7-3-1-2-6-9(20(17,18)19)5-4-8(10(6)7)12(15)16;;;;;/h2*1-5H,(H,13,14)(H,15,16)(H,17,18,19);;;;;/q;;5*+1/p-5

InChIK : BXPXEECBLQNEND-UHFFFAOYSA-I

CanonicalSyTyLFy : ac091446f0134093

TotalMolweight : 718.527

Molweight : 294.239

MonoisotopicMass : 293.983425

CLogP : -4.5571

CLogS : -1.854

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 193.35

Relative PSA : 0.49816

PolarSurfaceArea : 143.01

Druglikeness : -2.0933

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.4

Molecula Flexibility : 0.40946

Molecular Complexity : 0.83644

Fragments : 7

Non HAtoms : 20

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 3

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 10

Sp3Atoms : 4

Symmetricatoms : 1

AcidicOxygens : 3

StereoCon :