[(6E)-1-thiacyclodec-6-en-3,8-diyn-5-yl] 9,10-dioxoanthracene-2-carboxylate
Formula:C24H14O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(6E)-1-thiacyclodec-6-en-3,8-diyn-5-yl] 9,10-dioxoanthracene-2-carboxylate is not a drug-like molecule.
| MolName | [(6E)-1-thiacyclodec-6-en-3,8-diyn-5-yl] 9,10-dioxoanthracene-2-carboxylate |
| MolecularFormula | C24H14O4S |
| Smiles | O=C(c(cc1)cc(C(c2c3cccc2)=O)c1C3=O)OC1C#CCSCC#C/C=C1 |
| InChI | InChI=1S/C24H14O4S/c25-22-18-9-3-4-10-19(18)23(26)21-15-16(11-12-20(21)22)24(27)28-17-7-2-1-5-13-29-14-6-8-17/h2-4,7,9-12,15,17H,13-14H2/t17-/m1/s1 |
| InChIK | HPDKUMPHBWGGBY-QGZVFWFLSA-N |
| TotalMolweight | 398.437 |
| Molweight | 398.437 |
| MonoisotopicMass | 398.06128 |
| CLogP | 5.1196 |
| CLogS | -10.386 |
| H Acceptors | 4 |
| TotalSurfaceArea | 312.88 |
| Relative PSA | 0.21289 |
| PolarSurfaceArea | 85.74 |
| Druglikeness | -3.7318 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| StereoCon | racemate |
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1 - [(6E)-1-thiacyclodec-6-en-3,8-diyn-5-yl] 9,10-dioxoanthracene-2-carboxylate | 2 - [(6E)-1-thiacyclodec-6-en-3,8-diyn-5-yl] 9,10-dioxoanthracene-2-carboxylate
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