4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
Formula:C17H9N2O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile |
| MolecularFormula | C17H9N2O2Br |
| Smiles | N#Cc1ccc(/C=C2\N=C(c(cc3)ccc3Br)OC2=O)cc1 |
| InChI | InChI=1S/C17H9BrN2O2/c18-14-7-5-13(6-8-14)16-20-15(17(21)22-16)9-11-1-3-12(10-19)4-2-11/h1-9H |
| InChIK | CIVPXGNFDJDIPM-UHFFFAOYSA-N |
| TotalMolweight | 353.174 |
| Molweight | 353.174 |
| MonoisotopicMass | 351.984739 |
| CLogP | 3.1526 |
| CLogS | -5.526 |
| H Acceptors | 4 |
| TotalSurfaceArea | 235.29 |
| Relative PSA | 0.20447 |
| PolarSurfaceArea | 62.45 |
| Druglikeness | -5.2329 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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