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Casrn : 59985-42-1

MolName : Aquathol K

MolecularFormula : K.K.C8H6O5

Smiles : [O-]C([C@H]([C@@H]1C([O-])=O)[C@@H]2O[C@H]1C=C2)=O.[K+].[K+]

InChI : InChI=1S/C8H8O5.2K/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h1-6H,(H,9,10)(H,11,12);;/q;2*+1/p-2/t3-,4+,5+,6-;;

InChIK : BAANVQIOFIZVQY-RCEHDPCYSA-L

CanonicalSyTyLFy : 1d2e005da54aba5

TotalMolweight : 260.327

Molweight : 182.131

MonoisotopicMass : 182.021525

CLogP : -5.5392

CLogS : -0.875

H Acceptors : 5

TotalSurfaceArea : 123.56

Relative PSA : 0.52315

PolarSurfaceArea : 89.49

Druglikeness : -0.81699

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.46154

Molecula Flexibility : 0.47217

Molecular Complexity : 0.80291

Fragments : 3

Non HAtoms : 13

NonCHAtoms : 5

Electronegative Atoms : 5

StereoCenters : 4

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 3

Sp3Atoms : 7

AcidicOxygens : 2

StereoCon : this enantiomer