(7-hydroxy-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
Formula:C24H14O8S
Mutagenic:low
Tumorigenic:low
Reproductive Effective:high
(7-hydroxy-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate is a drug-like molecule.
| MolName | (7-hydroxy-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate |
| MolecularFormula | C24H14O8S |
| Smiles | Oc(cc1)cc(O2)c1C(COC(c(cc1)cc(S(c3c4cccc3)(=O)=O)c1C4=O)=O)=CC2=O |
| InChI | InChI=1S/C24H14O8S/c25-15-6-8-16-14(10-22(26)32-19(16)11-15)12-31-24(28)13-5-7-18-21(9-13)33(29,30)20-4-2-1-3-17(20)23(18)27/h1-11,25H,12H2 |
| InChIK | HMYWZVCXIUNMMT-UHFFFAOYSA-N |
| TotalMolweight | 462.433 |
| Molweight | 462.433 |
| MonoisotopicMass | 462.04094 |
| CLogP | 2.7823 |
| CLogS | -5.426 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 312.43 |
| Relative PSA | 0.32263 |
| PolarSurfaceArea | 132.42 |
| Druglikeness | -7.3305 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| StereoCon |
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