2-[4-[(Z)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
Formula:C22H16N2O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[4-[(Z)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(Z)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid |
| MolecularFormula | C22H16N2O5 |
| Smiles | OC(COc1ccc(/C=N\NC(c2cc(c3ccccc3cc3)c3o2)=O)cc1)=O |
| InChI | InChI=1S/C22H16N2O5/c25-21(26)13-28-16-8-5-14(6-9-16)12-23-24-22(27)20-11-18-17-4-2-1-3-15(17)7-10-19(18)29-20/h1-12H,13H2,(H,24,27)(H,25,26) |
| InChIK | HQLVGQULCRKDMA-UHFFFAOYSA-N |
| TotalMolweight | 388.378 |
| Molweight | 388.378 |
| MonoisotopicMass | 388.105923 |
| CLogP | 3.9616 |
| CLogS | -6.303 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 293.74 |
| Relative PSA | 0.29366 |
| PolarSurfaceArea | 101.13 |
| Druglikeness | 4.7586 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[(Z)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid | 2 - 2-[4-[(Z)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
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