4-[(Z)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]benzoic acid
Formula:C21H14N2O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(Z)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]benzoic acid |
| MolecularFormula | C21H14N2O4 |
| Smiles | OC(c1ccc(/C=N\NC(c2cc(c3ccccc3cc3)c3o2)=O)cc1)=O |
| InChI | InChI=1S/C21H14N2O4/c24-20(23-22-12-13-5-7-15(8-6-13)21(25)26)19-11-17-16-4-2-1-3-14(16)9-10-18(17)27-19/h1-12H,(H,23,24)(H,25,26) |
| InChIK | YOCSAZXJQYNTHO-UHFFFAOYSA-N |
| TotalMolweight | 358.352 |
| Molweight | 358.352 |
| MonoisotopicMass | 358.095358 |
| CLogP | 4.3867 |
| CLogS | -6.523 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 269.98 |
| Relative PSA | 0.28247 |
| PolarSurfaceArea | 91.9 |
| Druglikeness | 4.565 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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