4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
Formula:C18H15N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is a drug-like molecule.
| MolName | 4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione |
| MolecularFormula | C18H15N2O4Br |
| Smiles | O=C(C1C(CC2)C=CC2C1C1=O)N1/N=C\c(cc1OCOc1c1)c1Br |
| InChI | InChI=1S/C18H15BrN2O4/c19-12-6-14-13(24-8-25-14)5-11(12)7-20-21-17(22)15-9-1-2-10(4-3-9)16(15)18(21)23/h1-2,5-7,9-10,15-16H,3-4,8H2 |
| InChIK | RUFGSPYMQCBMRA-UHFFFAOYSA-N |
| TotalMolweight | 403.231 |
| Molweight | 403.231 |
| MonoisotopicMass | 402.021519 |
| CLogP | 2.9171 |
| CLogS | -5.083 |
| H Acceptors | 6 |
| TotalSurfaceArea | 246.23 |
| Relative PSA | 0.2483 |
| PolarSurfaceArea | 68.2 |
| Druglikeness | 1.9084 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione | 2 - 4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
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