3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C20H16N2O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C20H16N2O5 |
| Smiles | O[C@H](C(N/N=C\c1ccc(-c2cccc(C(O)=O)c2)o1)=O)c1ccccc1 |
| InChI | InChI=1S/C20H16N2O5/c23-18(13-5-2-1-3-6-13)19(24)22-21-12-16-9-10-17(27-16)14-7-4-8-15(11-14)20(25)26/h1-12,18,23H,(H,22,24)(H,25,26)/t18-/m0/s1 |
| InChIK | GDIJOLLUZZBBLB-SFHVURJKSA-N |
| TotalMolweight | 364.356 |
| Molweight | 364.356 |
| MonoisotopicMass | 364.105923 |
| CLogP | 2.5536 |
| CLogS | -4.611 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 279.39 |
| Relative PSA | 0.31984 |
| PolarSurfaceArea | 112.13 |
| Druglikeness | 7.0189 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
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