N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
Formula:C20H17N2O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is a drug-like molecule.
| MolName | N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide |
| MolecularFormula | C20H17N2O4Br |
| Smiles | C#CCOc(cc1)c(/C=N\NC(Cc(cc2)cc3c2OCCO3)=O)cc1Br |
| InChI | InChI=1S/C20H17BrN2O4/c1-2-7-25-17-6-4-16(21)12-15(17)13-22-23-20(24)11-14-3-5-18-19(10-14)27-9-8-26-18/h1,3-6,10,12-13H,7-9,11H2,(H,23,24) |
| InChIK | LBKBJOBVSSGBRY-UHFFFAOYSA-N |
| TotalMolweight | 429.269 |
| Molweight | 429.269 |
| MonoisotopicMass | 428.037169 |
| CLogP | 3.8609 |
| CLogS | -5.344 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 300.97 |
| Relative PSA | 0.21932 |
| PolarSurfaceArea | 69.15 |
| Druglikeness | -4.6316 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| StereoCon |
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1 - N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide | 2 - N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
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