(E)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enenitrile
Formula:C17H11NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enenitrile |
| MolecularFormula | C17H11NO3 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C17H11NO3/c18-10-14(17(19)13-4-2-1-3-5-13)8-12-6-7-15-16(9-12)21-11-20-15/h1-9H,11H2 |
| InChIK | FXLUHVPJUVHQOR-UHFFFAOYSA-N |
| TotalMolweight | 277.278 |
| Molweight | 277.278 |
| MonoisotopicMass | 277.073894 |
| CLogP | 3.2672 |
| CLogS | -4.823 |
| H Acceptors | 4 |
| TotalSurfaceArea | 217.45 |
| Relative PSA | 0.2143 |
| PolarSurfaceArea | 59.32 |
| Druglikeness | -3.8574 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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