(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C22H16N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H16N4O5 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c3ccncc3)\O)N(Cc3cnccc3)C2=O)ccc1)=O |
| InChI | InChI=1S/C22H16N4O5/c27-20(15-6-9-23-10-7-15)18-19(16-4-1-5-17(11-16)26(30)31)25(22(29)21(18)28)13-14-3-2-8-24-12-14/h1-12,19,27H,13H2/t19-/m1/s1 |
| InChIK | SJCYCLCIDPMRMY-LJQANCHMSA-N |
| TotalMolweight | 416.392 |
| Molweight | 416.392 |
| MonoisotopicMass | 416.112071 |
| CLogP | 0.4338 |
| CLogS | -2.341 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 301.8 |
| Relative PSA | 0.31508 |
| PolarSurfaceArea | 129.21 |
| Druglikeness | -4.5304 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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