(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-ylprop-2-en-1-one
Formula:C15H12O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-ylprop-2-en-1-one |
| MolecularFormula | C15H12O3S |
| Smiles | O=C(/C=C/c1cccs1)c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C15H12O3S/c16-13(5-4-12-2-1-9-19-12)11-3-6-14-15(10-11)18-8-7-17-14/h1-6,9-10H,7-8H2 |
| InChIK | KQIXHUADUXXJNH-UHFFFAOYSA-N |
| TotalMolweight | 272.323 |
| Molweight | 272.323 |
| MonoisotopicMass | 272.050715 |
| CLogP | 3.1492 |
| CLogS | -4.032 |
| H Acceptors | 3 |
| TotalSurfaceArea | 207.23 |
| Relative PSA | 0.25768 |
| PolarSurfaceArea | 63.77 |
| Druglikeness | -4.6691 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| StereoCon |
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