2-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]acetonitrile
Formula:C18H13N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]acetonitrile is a drug-like molecule.
| MolName | 2-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]acetonitrile |
| MolecularFormula | C18H13N3O3 |
| Smiles | N#CCN(C(/C(/C1=O)=C(\c2ccccc2)/O)c2ncccc2)C1=O |
| InChI | InChI=1S/C18H13N3O3/c19-9-11-21-15(13-8-4-5-10-20-13)14(17(23)18(21)24)16(22)12-6-2-1-3-7-12/h1-8,10,15,22H,11H2/t15-/m0/s1 |
| InChIK | FMBQPBMODWIWQX-HNNXBMFYSA-N |
| TotalMolweight | 319.319 |
| Molweight | 319.319 |
| MonoisotopicMass | 319.095692 |
| CLogP | 0.6441 |
| CLogS | -1.825 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 241.32 |
| Relative PSA | 0.27872 |
| PolarSurfaceArea | 94.29 |
| Druglikeness | -3.715 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.45833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - 2-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]acetonitrile | 2 - 2-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]acetonitrile
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