4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Formula:C17H14N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is a drug-like molecule.
| MolName | 4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
| MolecularFormula | C17H14N2O4 |
| Smiles | O=C(C(C1C=CC2C1)C2C1=O)N1/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C17H14N2O4/c20-16-14-10-2-3-11(6-10)15(14)17(21)19(16)18-7-9-1-4-12-13(5-9)23-8-22-12/h1-5,7,10-11,14-15H,6,8H2 |
| InChIK | PJMJPIBHOLSXEM-UHFFFAOYSA-N |
| TotalMolweight | 310.308 |
| Molweight | 310.308 |
| MonoisotopicMass | 310.095358 |
| CLogP | 1.8499 |
| CLogS | -3.979 |
| H Acceptors | 6 |
| TotalSurfaceArea | 213.84 |
| Relative PSA | 0.28591 |
| PolarSurfaceArea | 68.2 |
| Druglikeness | 4.6301 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| StereoCon | unknown chirality |
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1 - 4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione | 2 - 4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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