(3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C16H13N2O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C16H13N2O3Br |
| Smiles | O=C([C@H]1Oc(cccc2)c2OC1)N/N=C\c(cc1)ccc1Br |
| InChI | InChI=1S/C16H13BrN2O3/c17-12-7-5-11(6-8-12)9-18-19-16(20)15-10-21-13-3-1-2-4-14(13)22-15/h1-9,15H,10H2,(H,19,20)/t15-/m0/s1 |
| InChIK | OUTOQWKQEXJRTA-HNNXBMFYSA-N |
| TotalMolweight | 361.194 |
| Molweight | 361.194 |
| MonoisotopicMass | 360.010954 |
| CLogP | 3.4689 |
| CLogS | -4.577 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 238.38 |
| Relative PSA | 0.23496 |
| PolarSurfaceArea | 59.92 |
| Druglikeness | 3.1306 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon | this enantiomer |
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1 - (3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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