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C22H23N2O8S 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-6,7-dihydroxychromen-2-one | Chemryt

4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-6,7-dihydroxychromen-2-one

Molecular Formula : C22H23N2O8S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-6,7-dihydroxychromen-2-one

MolecularFormula : C22H23N2O8S

Smiles : Oc(c(O)c1)cc(C(C[NH+](CC2)CCN2S(c(cc2)cc3c2OCCO3)(=O)=O)=C2)c1OC2=O

InChI : InChI=1S/C22H22N2O8S/c25-17-11-16-14(9-22(27)32-20(16)12-18(17)26)13-23-3-5-24(6-4-23)33(28,29)15-1-2-19-21(10-15)31-8-7-30-19/h1-2,9-12,25-26H,3-8,13H2/p+1

InChIK : LJGVEBDYZYEXQX-UHFFFAOYSA-O

TotalMolweight : 475.497

Molweight : 475.497

MonoisotopicMass : 475.117513

CLogP : -1.0058

CLogS : -1.329

H Acceptors : 10

H Donors : 3

TotalSurfaceArea : 337.22

Relative PSA : 0.35277

PolarSurfaceArea : 135.42

Druglikeness : -8.4461

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Shape Index : 0.54545

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 14

Symmetricatoms : 3

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

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