4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-6,7-dihydroxychromen-2-one
Formula:C22H23N2O8S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-6,7-dihydroxychromen-2-one is a drug-like molecule.
| 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 |
| Nasty Functions | |
| 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 |
| StereoCon |
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1 - 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-6,7-dihydroxychromen-2-one | 2 - 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-6,7-dihydroxychromen-2-one
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