(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one
Formula:C16H13NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one |
| MolecularFormula | C16H13NO3 |
| Smiles | O=C(/C=C/c(cc1)cc2c1OCCO2)c1cnccc1 |
| InChI | InChI=1S/C16H13NO3/c18-14(13-2-1-7-17-11-13)5-3-12-4-6-15-16(10-12)20-9-8-19-15/h1-7,10-11H,8-9H2 |
| InChIK | CVMYQIRXYKLILC-UHFFFAOYSA-N |
| TotalMolweight | 267.283 |
| Molweight | 267.283 |
| MonoisotopicMass | 267.089544 |
| CLogP | 2.2817 |
| CLogS | -3.227 |
| H Acceptors | 4 |
| TotalSurfaceArea | 210.05 |
| Relative PSA | 0.20952 |
| PolarSurfaceArea | 48.42 |
| Druglikeness | -6.8337 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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