2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]phenoxy]acetonitrile
Formula:C19H12NO3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]phenoxy]acetonitrile is a drug-like molecule.
| MolName | 2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]phenoxy]acetonitrile |
| MolecularFormula | C19H12NO3Cl |
| Smiles | N#CCOc1ccc(/C=C(\C=C(c(cc2)ccc2Cl)O2)/C2=O)cc1 |
| InChI | InChI=1S/C19H12ClNO3/c20-16-5-3-14(4-6-16)18-12-15(19(22)24-18)11-13-1-7-17(8-2-13)23-10-9-21/h1-8,11-12H,10H2 |
| InChIK | DUYNSXRAHDMHAB-UHFFFAOYSA-N |
| TotalMolweight | 337.761 |
| Molweight | 337.761 |
| MonoisotopicMass | 337.050571 |
| CLogP | 3.6111 |
| CLogS | -4.879 |
| H Acceptors | 4 |
| TotalSurfaceArea | 257.58 |
| Relative PSA | 0.18091 |
| PolarSurfaceArea | 59.32 |
| Druglikeness | -4.2489 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
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