(4Z)-4-[(2,4,6-trichlorophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid
Formula:C15H11N2O3Cl3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
(4Z)-4-[(2,4,6-trichlorophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid is not a drug-like molecule.
| MolName | (4Z)-4-[(2,4,6-trichlorophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid |
| MolecularFormula | C15H11N2O3Cl3 |
| Smiles | OC(c1coc(CCC2)c1/C2=N\Nc(c(Cl)cc(Cl)c1)c1Cl)=O |
| InChI | InChI=1S/C15H11Cl3N2O3/c16-7-4-9(17)14(10(18)5-7)20-19-11-2-1-3-12-13(11)8(6-23-12)15(21)22/h4-6,20H,1-3H2,(H,21,22) |
| InChIK | FUDVHDXNLRIWBU-UHFFFAOYSA-N |
| TotalMolweight | 373.622 |
| Molweight | 373.622 |
| MonoisotopicMass | 371.983524 |
| CLogP | 6.0054 |
| CLogS | -6.001 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 255.28 |
| Relative PSA | 0.24765 |
| PolarSurfaceArea | 74.83 |
| Druglikeness | -0.48 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | polyhalo aromatic ring |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4Z)-4-[(2,4,6-trichlorophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid | 2 - (4Z)-4-[(2,4,6-trichlorophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid
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