3-[(E)-2-anilinoethenyl]-4-phenylcyclobut-3-ene-1,2-dione
Formula:C18H13NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-anilinoethenyl]-4-phenylcyclobut-3-ene-1,2-dione is a drug-like molecule.
| MolName | 3-[(E)-2-anilinoethenyl]-4-phenylcyclobut-3-ene-1,2-dione |
| MolecularFormula | C18H13NO2 |
| Smiles | O=C(C(/C=C/Nc1ccccc1)=C1c2ccccc2)C1=O |
| InChI | InChI=1S/C18H13NO2/c20-17-15(11-12-19-14-9-5-2-6-10-14)16(18(17)21)13-7-3-1-4-8-13/h1-12,19H |
| InChIK | DHZMWJGENJOUFZ-UHFFFAOYSA-N |
| TotalMolweight | 275.306 |
| Molweight | 275.306 |
| MonoisotopicMass | 275.094629 |
| CLogP | 2.3149 |
| CLogS | -3.253 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 215.9 |
| Relative PSA | 0.17388 |
| PolarSurfaceArea | 46.17 |
| Druglikeness | -3.165 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 3-[(E)-2-anilinoethenyl]-4-phenylcyclobut-3-ene-1,2-dione | 2 - 3-[(E)-2-anilinoethenyl]-4-phenylcyclobut-3-ene-1,2-dione
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