(4E)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
Formula:C23H17N2O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C23H17N2O3Br |
| Smiles | O/C(/c1ccncc1)=C(\C(c(cc1)ccc1Br)N(Cc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H17BrN2O3/c24-18-8-6-16(7-9-18)20-19(21(27)17-10-12-25-13-11-17)22(28)23(29)26(20)14-15-4-2-1-3-5-15/h1-13,20,27H,14H2/t20-/m1/s1 |
| InChIK | RLOMXGMXVYXJTK-HXUWFJFHSA-N |
| TotalMolweight | 449.303 |
| Molweight | 449.303 |
| MonoisotopicMass | 448.042254 |
| CLogP | 3.0815 |
| CLogS | -3.51 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 298 |
| Relative PSA | 0.1802 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | -1.225 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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 | 1 |
| StereoCon | racemate |
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1 - (4E)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
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