3-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
Formula:C19H14N2O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C19H14N2O4 |
| Smiles | OC(c1cc(-c2ccc(/C=N\NC(c3ccccc3)=O)o2)ccc1)=O |
| InChI | InChI=1S/C19H14N2O4/c22-18(13-5-2-1-3-6-13)21-20-12-16-9-10-17(25-16)14-7-4-8-15(11-14)19(23)24/h1-12H,(H,21,22)(H,23,24) |
| InChIK | PJJFNAZEEQRTHL-UHFFFAOYSA-N |
| TotalMolweight | 334.33 |
| Molweight | 334.33 |
| MonoisotopicMass | 334.095358 |
| CLogP | 3.6256 |
| CLogS | -5.194 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 260.54 |
| Relative PSA | 0.2927 |
| PolarSurfaceArea | 91.9 |
| Druglikeness | 6.3072 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
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