(E)-1-(1,3-benzodioxol-5-yl)-3-(4-pyrimidin-2-yloxyphenyl)prop-2-en-1-one
Formula:C20H14N2O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-pyrimidin-2-yloxyphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(1,3-benzodioxol-5-yl)-3-(4-pyrimidin-2-yloxyphenyl)prop-2-en-1-one |
| MolecularFormula | C20H14N2O4 |
| Smiles | O=C(/C=C/c(cc1)ccc1Oc1ncccn1)c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C20H14N2O4/c23-17(15-5-9-18-19(12-15)25-13-24-18)8-4-14-2-6-16(7-3-14)26-20-21-10-1-11-22-20/h1-12H,13H2 |
| InChIK | CDWCXQFKWNCTJU-UHFFFAOYSA-N |
| TotalMolweight | 346.341 |
| Molweight | 346.341 |
| MonoisotopicMass | 346.095358 |
| CLogP | 3.6171 |
| CLogS | -6.115 |
| H Acceptors | 6 |
| TotalSurfaceArea | 264.81 |
| Relative PSA | 0.24538 |
| PolarSurfaceArea | 70.54 |
| Druglikeness | 0.236 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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