2-[4-[(E)-(2-oxooxolan-3-ylidene)methyl]anilino]acetonitrile
Formula:C13H12N2O2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
2-[4-[(E)-(2-oxooxolan-3-ylidene)methyl]anilino]acetonitrile is a drug-like molecule.
| MolName | 2-[4-[(E)-(2-oxooxolan-3-ylidene)methyl]anilino]acetonitrile |
| MolecularFormula | C13H12N2O2 |
| Smiles | N#CCNc1ccc(/C=C(\CCO2)/C2=O)cc1 |
| InChI | InChI=1S/C13H12N2O2/c14-6-7-15-12-3-1-10(2-4-12)9-11-5-8-17-13(11)16/h1-4,9,15H,5,7-8H2 |
| InChIK | DFZLWOGYSXBRLU-UHFFFAOYSA-N |
| TotalMolweight | 228.25 |
| Molweight | 228.25 |
| MonoisotopicMass | 228.089878 |
| CLogP | 1.0259 |
| CLogS | -2.875 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 186.67 |
| Relative PSA | 0.25746 |
| PolarSurfaceArea | 62.12 |
| Druglikeness | -2.8971 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - 2-[4-[(E)-(2-oxooxolan-3-ylidene)methyl]anilino]acetonitrile | 2 - 2-[4-[(E)-(2-oxooxolan-3-ylidene)methyl]anilino]acetonitrile
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