2-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
Formula:C17H13N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate is a drug-like molecule.
| MolName | 2-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate |
| MolecularFormula | C17H13N2O5 |
| Smiles | [O-]C(c1c(/C=N\NC([C@H]2Oc(cccc3)c3OC2)=O)cccc1)=O |
| InChI | InChI=1S/C17H14N2O5/c20-16(15-10-23-13-7-3-4-8-14(13)24-15)19-18-9-11-5-1-2-6-12(11)17(21)22/h1-9,15H,10H2,(H,19,20)(H,21,22)/p-1/t15-/m0/s1 |
| InChIK | XZRHQHCPJILXLZ-HNNXBMFYSA-M |
| TotalMolweight | 325.299 |
| Molweight | 325.299 |
| MonoisotopicMass | 325.082448 |
| CLogP | 0.1528 |
| CLogS | -3.756 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 245.03 |
| Relative PSA | 0.34008 |
| PolarSurfaceArea | 100.05 |
| Druglikeness | 4.9983 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate | 2 - 2-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
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