(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
Formula:C21H14N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C21H14N4O5 |
| Smiles | [O-][N+](c1ccc(C(/C(/C(C2=O)=O)=C(/c3ccccc3)\O)N2c2ncccn2)cc1)=O |
| InChI | InChI=1S/C21H14N4O5/c26-18(14-5-2-1-3-6-14)16-17(13-7-9-15(10-8-13)25(29)30)24(20(28)19(16)27)21-22-11-4-12-23-21/h1-12,17,26H/t17-/m1/s1 |
| InChIK | NJMYAWWAFGQPQJ-QGZVFWFLSA-N |
| TotalMolweight | 402.365 |
| Molweight | 402.365 |
| MonoisotopicMass | 402.096421 |
| CLogP | 1.319 |
| CLogS | -3.72 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 288.04 |
| Relative PSA | 0.33013 |
| PolarSurfaceArea | 129.21 |
| Druglikeness | -5.6884 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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