(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C22H19N5O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H19N5O5 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c3ccncc3)\O)N(CCCn3cncc3)C2=O)ccc1)=O |
| InChI | InChI=1S/C22H19N5O5/c28-20(15-5-7-23-8-6-15)18-19(16-3-1-4-17(13-16)27(31)32)26(22(30)21(18)29)11-2-10-25-12-9-24-14-25/h1,3-9,12-14,19,28H,2,10-11H2/t19-/m1/s1 |
| InChIK | BPGDQZDOENGXPX-LJQANCHMSA-N |
| TotalMolweight | 433.423 |
| Molweight | 433.423 |
| MonoisotopicMass | 433.13862 |
| CLogP | -0.0617 |
| CLogS | -1.498 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 318.52 |
| Relative PSA | 0.32011 |
| PolarSurfaceArea | 134.14 |
| Druglikeness | -2.9196 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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