3-[5-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C21H16N2O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
3-[5-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H16N2O6 |
| Smiles | OC(c1cc(-c2ccc(/C=N\NC([C@H]3Oc(cccc4)c4OC3)=O)o2)ccc1)=O |
| InChI | InChI=1S/C21H16N2O6/c24-20(19-12-27-17-6-1-2-7-18(17)29-19)23-22-11-15-8-9-16(28-15)13-4-3-5-14(10-13)21(25)26/h1-11,19H,12H2,(H,23,24)(H,25,26)/t19-/m0/s1 |
| InChIK | UQXXCSADSBHOBJ-IBGZPJMESA-N |
| TotalMolweight | 392.366 |
| Molweight | 392.366 |
| MonoisotopicMass | 392.100838 |
| CLogP | 3.1677 |
| CLogS | -5.216 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 293.3 |
| Relative PSA | 0.3282 |
| PolarSurfaceArea | 110.36 |
| Druglikeness | 6.8913 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 3-[5-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
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