(3S)-N-[(Z)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C16H12N2O4Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(3S)-N-[(Z)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-N-[(Z)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C16H12N2O4Br2 |
| Smiles | Oc(cc(/C=N\NC([C@H]1Oc(cccc2)c2OC1)=O)c(Br)c1)c1Br |
| InChI | InChI=1S/C16H12Br2N2O4/c17-10-6-11(18)12(21)5-9(10)7-19-20-16(22)15-8-23-13-3-1-2-4-14(13)24-15/h1-7,15,21H,8H2,(H,20,22)/t15-/m0/s1 |
| InChIK | HSWSAIFQYJYICD-HNNXBMFYSA-N |
| TotalMolweight | 456.089 |
| Molweight | 456.089 |
| MonoisotopicMass | 453.91638 |
| CLogP | 3.8484 |
| CLogS | -5.115 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 263.36 |
| Relative PSA | 0.26242 |
| PolarSurfaceArea | 80.15 |
| Druglikeness | 3.1292 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3S)-N-[(Z)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3S)-N-[(Z)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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