5-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate
Formula:C14H11N2O7S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
5-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate is a drug-like molecule.
| MolName | 5-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate |
| MolecularFormula | C14H11N2O7S |
| Smiles | [O-]S(c1ccc(/C=N\NC([C@@H]2Oc(cccc3)c3OC2)=O)o1)(=O)=O |
| InChI | InChI=1S/C14H12N2O7S/c17-14(12-8-21-10-3-1-2-4-11(10)23-12)16-15-7-9-5-6-13(22-9)24(18,19)20/h1-7,12H,8H2,(H,16,17)(H,18,19,20)/p-1/t12-/m1/s1 |
| InChIK | FUIHOIHXHUCBTR-GFCCVEGCSA-M |
| TotalMolweight | 351.314 |
| Molweight | 351.314 |
| MonoisotopicMass | 351.028698 |
| CLogP | -1.4471 |
| CLogS | -1.794 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 245.55 |
| Relative PSA | 0.46011 |
| PolarSurfaceArea | 138.64 |
| Druglikeness | 1.2068 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - 5-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate | 2 - 5-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate
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