(4Z)-4-[(4-nitrophenyl)methylidene]isochromene-1,3-dione
Formula:C16H9NO5
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(4Z)-4-[(4-nitrophenyl)methylidene]isochromene-1,3-dione is a drug-like molecule.
| MolName | (4Z)-4-[(4-nitrophenyl)methylidene]isochromene-1,3-dione |
| MolecularFormula | C16H9NO5 |
| Smiles | [O-][N+](c1ccc(/C=C(/c(cccc2)c2C(O2)=O)\C2=O)cc1)=O |
| InChI | InChI=1S/C16H9NO5/c18-15-13-4-2-1-3-12(13)14(16(19)22-15)9-10-5-7-11(8-6-10)17(20)21/h1-9H |
| InChIK | OIMAEPAEXWUIQI-UHFFFAOYSA-N |
| TotalMolweight | 295.249 |
| Molweight | 295.249 |
| MonoisotopicMass | 295.048074 |
| CLogP | 1.4483 |
| CLogS | -3.91 |
| H Acceptors | 6 |
| TotalSurfaceArea | 213.4 |
| Relative PSA | 0.31162 |
| PolarSurfaceArea | 89.19 |
| Druglikeness | -18.837 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | anhydride; aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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