4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
Formula:C22H23N2O7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one is a drug-like molecule.
| 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 |
| Nasty Functions | |
| 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 |
| StereoCon |
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1 - 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one | 2 - 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
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