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(E)-1-(benzenesulfonyl)-2-[4-[(E)-2-(benzenesulfonyl)-2-diazonio-1-hydroxyethenoxy]but-2-ynoxy]-2-hydroxyethenediazonium

Formula:C20H16N4O8S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-1-(benzenesulfonyl)-2-[4-[(E)-2-(benzenesulfonyl)-2-diazonio-1-hydroxyethenoxy]but-2-ynoxy]-2-hydroxyethenediazonium is not a drug-like molecule.
MolName(E)-1-(benzenesulfonyl)-2-[4-[(E)-2-(benzenesulfonyl)-2-diazonio-1-hydroxyethenoxy]but-2-ynoxy]-2-hydroxyethenediazonium
MolecularFormulaC20H16N4O8S2
SmilesN#[N+]/C(/S(c1ccccc1)(=O)=O)=C(/O)\OCC#CCO/C(/O)=C(\[N+]#N)/S(c1ccccc1)(=O)=O
InChIInChI=1S/C20H14N4O8S2/c21-23-17(33(27,28)15-9-3-1-4-10-15)19(25)31-13-7-8-14-32-20(26)18(24-22)34(29,30)16-11-5-2-6-12-16/h1-6,9-12H,13-14H2/p+2
InChIKFVEMJQGRAKGDDB-UHFFFAOYSA-P
TotalMolweight504.499
Molweight504.499
MonoisotopicMass504.040956
CLogP1.1662
CLogS-8.818
H Acceptors12
H Donors2
TotalSurfaceArea375.18
Relative PSA0.44245
PolarSurfaceArea200.26
Druglikeness-15.586
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.58824
Fragments1
Non HAtoms34
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond9
Rings Closures2
Small Rings2
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms8
Symmetricatoms20
StereoCon

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