7-hydroxy-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one
Formula:C22H23N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
7-hydroxy-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one is a drug-like molecule.
| MolName | 7-hydroxy-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one |
| MolecularFormula | C22H23N2O5S |
| Smiles | Oc(cc1)cc(O2)c1C(C[NH+](CC1)CCN1S(/C=C/c1ccccc1)(=O)=O)=CC2=O |
| InChI | InChI=1S/C22H22N2O5S/c25-19-6-7-20-18(14-22(26)29-21(20)15-19)16-23-9-11-24(12-10-23)30(27,28)13-8-17-4-2-1-3-5-17/h1-8,13-15,25H,9-12,16H2/p+1 |
| InChIK | DHBBYJWBUBIBNF-UHFFFAOYSA-O |
| TotalMolweight | 427.5 |
| Molweight | 427.5 |
| MonoisotopicMass | 427.132768 |
| CLogP | -0.113 |
| CLogS | -2.873 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 323.35 |
| Relative PSA | 0.26553 |
| PolarSurfaceArea | 96.73 |
| Druglikeness | -4.7189 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 7-hydroxy-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one | 2 - 7-hydroxy-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one
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