6-ethyl-8-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one
Formula:C23H26N2O5FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
6-ethyl-8-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one is a drug-like molecule.
| MolName | 6-ethyl-8-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one |
| MolecularFormula | C23H26N2O5FS |
| Smiles | CCc(cc(C(C)=CC(O1)=O)c1c1C[NH+](CC2)CCN2S(c2cc(F)ccc2)(=O)=O)c1O |
| InChI | InChI=1S/C23H25FN2O5S/c1-3-16-12-19-15(2)11-21(27)31-23(19)20(22(16)28)14-25-7-9-26(10-8-25)32(29,30)18-6-4-5-17(24)13-18/h4-6,11-13,28H,3,7-10,14H2,1-2H3/p+1 |
| InChIK | MZWLBSYKYKIGFH-UHFFFAOYSA-O |
| TotalMolweight | 461.532 |
| Molweight | 461.532 |
| MonoisotopicMass | 461.154646 |
| CLogP | 0.5508 |
| CLogS | -2.651 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 341.48 |
| Relative PSA | 0.25143 |
| PolarSurfaceArea | 96.73 |
| Druglikeness | -10.221 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 6-ethyl-8-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one | 2 - 6-ethyl-8-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one
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