4-[5-[(Z)-[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C21H16N2O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(Z)-[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H16N2O6 |
| Smiles | OC(c(cc1)ccc1-c1ccc(/C=N\NC(Cc(cc2)cc3c2OCO3)=O)o1)=O |
| InChI | InChI=1S/C21H16N2O6/c24-20(10-13-1-7-18-19(9-13)28-12-27-18)23-22-11-16-6-8-17(29-16)14-2-4-15(5-3-14)21(25)26/h1-9,11H,10,12H2,(H,23,24)(H,25,26) |
| InChIK | DXEZENSDKJSCAC-UHFFFAOYSA-N |
| TotalMolweight | 392.366 |
| Molweight | 392.366 |
| MonoisotopicMass | 392.100838 |
| CLogP | 3.7351 |
| CLogS | -5.87 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 294.56 |
| Relative PSA | 0.32679 |
| PolarSurfaceArea | 110.36 |
| Druglikeness | 6.2998 |
| 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 | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
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