(3S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C17H13N2O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C17H13N2O5Br |
| Smiles | O=C([C@H]1Oc(cccc2)c2OC1)N/N=C\c(cc1OCOc1c1)c1Br |
| InChI | InChI=1S/C17H13BrN2O5/c18-11-6-15-14(23-9-24-15)5-10(11)7-19-20-17(21)16-8-22-12-3-1-2-4-13(12)25-16/h1-7,16H,8-9H2,(H,20,21)/t16-/m0/s1 |
| InChIK | CPZGPLTYSLHMOH-INIZCTEOSA-N |
| TotalMolweight | 405.203 |
| Molweight | 405.203 |
| MonoisotopicMass | 404.000784 |
| CLogP | 3.5803 |
| CLogS | -5.288 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 258.64 |
| Relative PSA | 0.29388 |
| PolarSurfaceArea | 78.38 |
| Druglikeness | 3.088 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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