(E)-4-oxo-4-(4-phenyldiazenylanilino)but-2-enoic acid
Formula:C16H13N3O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-4-oxo-4-(4-phenyldiazenylanilino)but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-(4-phenyldiazenylanilino)but-2-enoic acid |
| MolecularFormula | C16H13N3O3 |
| Smiles | OC(/C=C/C(Nc(cc1)ccc1/N=N/c1ccccc1)=O)=O |
| InChI | InChI=1S/C16H13N3O3/c20-15(10-11-16(21)22)17-12-6-8-14(9-7-12)19-18-13-4-2-1-3-5-13/h1-11H,(H,17,20)(H,21,22) |
| InChIK | SUHCFASZEVEUDG-UHFFFAOYSA-N |
| TotalMolweight | 295.297 |
| Molweight | 295.297 |
| MonoisotopicMass | 295.095692 |
| CLogP | 2.9458 |
| CLogS | -4.237 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 235.85 |
| Relative PSA | 0.31232 |
| PolarSurfaceArea | 91.12 |
| Druglikeness | -3.4122 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | azo |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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