(4E)-1-benzyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C23H17N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-1-benzyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-benzyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H17N3O5 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c3ccncc3)\O)N(Cc3ccccc3)C2=O)ccc1)=O |
| InChI | InChI=1S/C23H17N3O5/c27-21(16-9-11-24-12-10-16)19-20(17-7-4-8-18(13-17)26(30)31)25(23(29)22(19)28)14-15-5-2-1-3-6-15/h1-13,20,27H,14H2/t20-/m1/s1 |
| InChIK | RPOGKTVVPSGLQZ-HXUWFJFHSA-N |
| TotalMolweight | 415.404 |
| Molweight | 415.404 |
| MonoisotopicMass | 415.116822 |
| CLogP | 1.4347 |
| CLogS | -3.136 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 303.04 |
| Relative PSA | 0.27759 |
| PolarSurfaceArea | 116.32 |
| 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 | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-benzyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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