2-[[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
Formula:C24H17N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is a drug-like molecule.
| MolName | 2-[[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C24H17N3O3 |
| Smiles | N#Cc1c(COc2ccc(/C=C(/C(NN3c4ccccc4)=O)\C3=O)cc2)cccc1 |
| InChI | InChI=1S/C24H17N3O3/c25-15-18-6-4-5-7-19(18)16-30-21-12-10-17(11-13-21)14-22-23(28)26-27(24(22)29)20-8-2-1-3-9-20/h1-14H,16H2,(H,26,28) |
| InChIK | HNXPPNJLSVYCBU-UHFFFAOYSA-N |
| TotalMolweight | 395.417 |
| Molweight | 395.417 |
| MonoisotopicMass | 395.126992 |
| CLogP | 2.5273 |
| CLogS | -5.004 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 306.72 |
| Relative PSA | 0.21078 |
| PolarSurfaceArea | 82.43 |
| Druglikeness | -0.47392 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 2-[[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile | 2 - 2-[[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
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