(3S)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C16H11N2O4Br3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(3S)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is not a drug-like molecule.
| MolName | (3S)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C16H11N2O4Br3 |
| Smiles | Oc(c(Br)cc(Br)c1/C=N\NC([C@H]2Oc(cccc3)c3OC2)=O)c1Br |
| InChI | InChI=1S/C16H11Br3N2O4/c17-9-5-10(18)15(22)14(19)8(9)6-20-21-16(23)13-7-24-11-3-1-2-4-12(11)25-13/h1-6,13,22H,7H2,(H,21,23)/t13-/m0/s1 |
| InChIK | NSZYKYWIGIUWPU-ZDUSSCGKSA-N |
| TotalMolweight | 534.985 |
| Molweight | 534.985 |
| MonoisotopicMass | 531.826891 |
| CLogP | 4.5736 |
| CLogS | -5.949 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 281.99 |
| Relative PSA | 0.24508 |
| PolarSurfaceArea | 80.15 |
| Druglikeness | 3.1292 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3S)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off