[2-oxo-2-(4-phenyldiazenylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
Formula:C23H18N3O3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is not a drug-like molecule.
| MolName | [2-oxo-2-(4-phenyldiazenylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate |
| MolecularFormula | C23H18N3O3Br |
| Smiles | O=C(COC(/C=C/c1cccc(Br)c1)=O)Nc(cc1)ccc1/N=N/c1ccccc1 |
| InChI | InChI=1S/C23H18BrN3O3/c24-18-6-4-5-17(15-18)9-14-23(29)30-16-22(28)25-19-10-12-21(13-11-19)27-26-20-7-2-1-3-8-20/h1-15H,16H2,(H,25,28) |
| InChIK | CUMLAMRCZGFQGM-UHFFFAOYSA-N |
| TotalMolweight | 464.318 |
| Molweight | 464.318 |
| MonoisotopicMass | 463.053153 |
| CLogP | 5.6216 |
| CLogS | -6.727 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 331.65 |
| Relative PSA | 0.21275 |
| PolarSurfaceArea | 80.12 |
| Druglikeness | -6.2464 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | azo |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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