(3Z)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1-benzofuran-2-one
Formula:C16H9NO6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(3Z)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1-benzofuran-2-one is a drug-like molecule.
| MolName | (3Z)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1-benzofuran-2-one |
| MolecularFormula | C16H9NO6 |
| Smiles | [O-][N+](c1c(/C=C(/c(cccc2)c2O2)\C2=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C16H9NO6/c18-16-11(10-3-1-2-4-13(10)23-16)5-9-6-14-15(22-8-21-14)7-12(9)17(19)20/h1-7H,8H2 |
| InChIK | HTDKGRAYYHTUGI-UHFFFAOYSA-N |
| TotalMolweight | 311.248 |
| Molweight | 311.248 |
| MonoisotopicMass | 311.042989 |
| CLogP | 2.0058 |
| CLogS | -4.498 |
| H Acceptors | 7 |
| TotalSurfaceArea | 215.91 |
| Relative PSA | 0.34023 |
| PolarSurfaceArea | 90.58 |
| Druglikeness | -5.0423 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47826 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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