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C22H23N2O7S 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one | Chemryt

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

Molecular Formula : C22H23N2O7S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

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

MolecularFormula : C22H23N2O7S

Smiles : Oc(cc1)cc(O2)c1C(C[NH+](CC1)CCN1S(c(cc1)cc3c1OCCO3)(=O)=O)=CC2=O

InChI : InChI=1S/C22H22N2O7S/c25-16-1-3-18-15(11-22(26)31-20(18)12-16)14-23-5-7-24(8-6-23)32(27,28)17-2-4-19-21(13-17)30-10-9-29-19/h1-4,11-13,25H,5-10,14H2/p+1

InChIK : MUSJNXAZJVHFCW-UHFFFAOYSA-O

TotalMolweight : 459.498

Molweight : 459.498

MonoisotopicMass : 459.122598

CLogP : -0.6601

CLogS : -1.625

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 330.87

Relative PSA : 0.31994

PolarSurfaceArea : 115.19

Druglikeness : -10.1

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Shape Index : 0.5625

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 13

Symmetricatoms : 3

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

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