(3Z)-3-[bromo-(4-nitrophenyl)methylidene]-2-benzofuran-1-one
Formula:C15H8NO4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(3Z)-3-[bromo-(4-nitrophenyl)methylidene]-2-benzofuran-1-one is a drug-like molecule.
| MolName | (3Z)-3-[bromo-(4-nitrophenyl)methylidene]-2-benzofuran-1-one |
| MolecularFormula | C15H8NO4Br |
| Smiles | [O-][N+](c(cc1)ccc1/C(/Br)=C(\c1c2cccc1)/OC2=O)=O |
| InChI | InChI=1S/C15H8BrNO4/c16-13(9-5-7-10(8-6-9)17(19)20)14-11-3-1-2-4-12(11)15(18)21-14/h1-8H |
| InChIK | XNLIZJPSVSOMQT-UHFFFAOYSA-N |
| TotalMolweight | 346.136 |
| Molweight | 346.136 |
| MonoisotopicMass | 344.96367 |
| CLogP | 2.7986 |
| CLogS | -3.53 |
| H Acceptors | 5 |
| TotalSurfaceArea | 212.49 |
| Relative PSA | 0.25159 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -11.794 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| 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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