(2-oxooxolan-3-yl) (E)-2-cyano-3-phenylprop-2-enoate
Formula:C14H11NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2-oxooxolan-3-yl) (E)-2-cyano-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | (2-oxooxolan-3-yl) (E)-2-cyano-3-phenylprop-2-enoate |
| MolecularFormula | C14H11NO4 |
| Smiles | N#C/C(/C(OC(CCO1)C1=O)=O)=C\c1ccccc1 |
| InChI | InChI=1S/C14H11NO4/c15-9-11(8-10-4-2-1-3-5-10)13(16)19-12-6-7-18-14(12)17/h1-5,8,12H,6-7H2/t12-/m0/s1 |
| InChIK | RYOITSOQCQFNIF-LBPRGKRZSA-N |
| TotalMolweight | 257.244 |
| Molweight | 257.244 |
| MonoisotopicMass | 257.068809 |
| CLogP | 1.2373 |
| CLogS | -2.796 |
| H Acceptors | 5 |
| TotalSurfaceArea | 201.7 |
| Relative PSA | 0.29569 |
| PolarSurfaceArea | 76.39 |
| Druglikeness | -3.425 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon | racemate |
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