5-[(E)-2-anilinoethenyl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonitrile
Formula:C18H11N3OCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[(E)-2-anilinoethenyl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonitrile is a drug-like molecule.
| MolName | 5-[(E)-2-anilinoethenyl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonitrile |
| MolecularFormula | C18H11N3OCl2 |
| Smiles | N#Cc1c(/C=C/Nc2ccccc2)onc1-c(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C18H11Cl2N3O/c19-14-7-4-8-15(20)17(14)18-13(11-21)16(24-23-18)9-10-22-12-5-2-1-3-6-12/h1-10,22H |
| InChIK | JGHSMWUSTWBCOH-UHFFFAOYSA-N |
| TotalMolweight | 356.211 |
| Molweight | 356.211 |
| MonoisotopicMass | 355.027916 |
| CLogP | 4.2994 |
| CLogS | -6.842 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 271.74 |
| Relative PSA | 0.18437 |
| PolarSurfaceArea | 61.85 |
| Druglikeness | -2.7509 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 5-[(E)-2-anilinoethenyl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonitrile | 2 - 5-[(E)-2-anilinoethenyl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonitrile
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