[(Z)-[4-(2-phenylethynyl)phenyl]methylideneamino] 2-chlorobenzoate
Formula:C22H14NO2Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-[4-(2-phenylethynyl)phenyl]methylideneamino] 2-chlorobenzoate is not a drug-like molecule.
| MolName | [(Z)-[4-(2-phenylethynyl)phenyl]methylideneamino] 2-chlorobenzoate |
| MolecularFormula | C22H14NO2Cl |
| Smiles | O=C(c(cccc1)c1Cl)O/N=C\c(cc1)ccc1C#Cc1ccccc1 |
| InChI | InChI=1S/C22H14ClNO2/c23-21-9-5-4-8-20(21)22(25)26-24-16-19-14-12-18(13-15-19)11-10-17-6-2-1-3-7-17/h1-9,12-16H |
| InChIK | IOIILESOBHNIBS-UHFFFAOYSA-N |
| TotalMolweight | 359.811 |
| Molweight | 359.811 |
| MonoisotopicMass | 359.071306 |
| CLogP | 6.7081 |
| CLogS | -5.543 |
| H Acceptors | 3 |
| TotalSurfaceArea | 290.51 |
| Relative PSA | 0.11893 |
| PolarSurfaceArea | 38.66 |
| Druglikeness | -7.0175 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [(Z)-[4-(2-phenylethynyl)phenyl]methylideneamino] 2-chlorobenzoate | 2 - [(Z)-[4-(2-phenylethynyl)phenyl]methylideneamino] 2-chlorobenzoate
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