2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile
Formula:C18H11N3O3BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile is a drug-like molecule.
| MolName | 2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile |
| MolecularFormula | C18H11N3O3BrCl |
| Smiles | N#CCOc(c(/C=C(/C(NN1c2ccccc2)=O)\C1=O)cc(Cl)c1)c1Br |
| InChI | InChI=1S/C18H11BrClN3O3/c19-15-10-12(20)8-11(16(15)26-7-6-21)9-14-17(24)22-23(18(14)25)13-4-2-1-3-5-13/h1-5,8-10H,7H2,(H,22,24) |
| InChIK | CFOPLGOKTXFSNV-UHFFFAOYSA-N |
| TotalMolweight | 432.66 |
| Molweight | 432.66 |
| MonoisotopicMass | 430.96723 |
| CLogP | 2.2567 |
| CLogS | -4.926 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 281.01 |
| Relative PSA | 0.23006 |
| PolarSurfaceArea | 82.43 |
| Druglikeness | -2.2142 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile | 2 - 2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile
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