4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoate
Formula:C17H13N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoate is a drug-like molecule.
| MolName | 4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoate |
| MolecularFormula | C17H13N2O5 |
| Smiles | [O-]C(c1ccc(/C=N\NC(c(cc2)cc3c2OCCO3)=O)cc1)=O |
| InChI | InChI=1S/C17H14N2O5/c20-16(13-5-6-14-15(9-13)24-8-7-23-14)19-18-10-11-1-3-12(4-2-11)17(21)22/h1-6,9-10H,7-8H2,(H,19,20)(H,21,22)/p-1 |
| InChIK | REDXWVFLODFVJW-UHFFFAOYSA-M |
| TotalMolweight | 325.299 |
| Molweight | 325.299 |
| MonoisotopicMass | 325.082448 |
| CLogP | 0.5895 |
| CLogS | -3.916 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 246.29 |
| Relative PSA | 0.33834 |
| PolarSurfaceArea | 100.05 |
| Druglikeness | -2.811 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoate | 2 - 4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoate
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