(E)-1-anilino-5-phenylpent-1-en-4-yn-3-one
Formula:C17H13NO
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-anilino-5-phenylpent-1-en-4-yn-3-one is a drug-like molecule.
| MolName | (E)-1-anilino-5-phenylpent-1-en-4-yn-3-one |
| MolecularFormula | C17H13NO |
| Smiles | O=C(/C=C/Nc1ccccc1)C#Cc1ccccc1 |
| InChI | InChI=1S/C17H13NO/c19-17(12-11-15-7-3-1-4-8-15)13-14-18-16-9-5-2-6-10-16/h1-10,13-14,18H |
| InChIK | XEDYHTMZPSNPDG-UHFFFAOYSA-N |
| TotalMolweight | 247.296 |
| Molweight | 247.296 |
| MonoisotopicMass | 247.099714 |
| CLogP | 3.026 |
| CLogS | -4.319 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 218.53 |
| Relative PSA | 0.11211 |
| PolarSurfaceArea | 29.1 |
| Druglikeness | -6.6247 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.73684 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Symmetricatoms | 4 |
| StereoCon |
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