(E)-2-cyano-3-[2-(cyanomethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C17H17N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-2-cyano-3-[2-(cyanomethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[2-(cyanomethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C17H17N3O3 |
| Smiles | N#CCOc1c(/C=C(/C(NCC2OCCC2)=O)\C#N)cccc1 |
| InChI | InChI=1S/C17H17N3O3/c18-7-9-23-16-6-2-1-4-13(16)10-14(11-19)17(21)20-12-15-5-3-8-22-15/h1-2,4,6,10,15H,3,5,8-9,12H2,(H,20,21)/t15-/m1/s1 |
| InChIK | UAKGWKATNVDXDH-OAHLLOKOSA-N |
| TotalMolweight | 311.34 |
| Molweight | 311.34 |
| MonoisotopicMass | 311.126992 |
| CLogP | 1.1613 |
| CLogS | -3.414 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 258.4 |
| Relative PSA | 0.27717 |
| PolarSurfaceArea | 95.14 |
| Druglikeness | -2.5778 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Amides | 1 |
| StereoCon | racemate |
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