4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]benzoic acid
Formula:C17H14N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]benzoic acid |
| MolecularFormula | C17H14N2O5 |
| Smiles | OC(c1ccc(/C=N\NC(C2Oc(cccc3)c3OC2)=O)cc1)=O |
| InChI | InChI=1S/C17H14N2O5/c20-16(15-10-23-13-3-1-2-4-14(13)24-15)19-18-9-11-5-7-12(8-6-11)17(21)22/h1-9,15H,10H2,(H,19,20)(H,21,22)/t15-/m0/s1 |
| InChIK | AKBHTPYSARLOIW-HNNXBMFYSA-N |
| TotalMolweight | 326.307 |
| Molweight | 326.307 |
| MonoisotopicMass | 326.090273 |
| CLogP | 2.2288 |
| CLogS | -3.756 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 243.85 |
| Relative PSA | 0.33689 |
| PolarSurfaceArea | 97.22 |
| Druglikeness | 4.8037 |
| 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 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]benzoic acid | 2 - 4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]benzoic acid
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