(4E)-1-benzyl-5-(3-chlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
Formula:C23H17N2O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-1-benzyl-5-(3-chlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-benzyl-5-(3-chlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C23H17N2O3Cl |
| Smiles | O/C(/c1ccncc1)=C(\C(c1cccc(Cl)c1)N(Cc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H17ClN2O3/c24-18-8-4-7-17(13-18)20-19(21(27)16-9-11-25-12-10-16)22(28)23(29)26(20)14-15-5-2-1-3-6-15/h1-13,20,27H,14H2/t20-/m1/s1 |
| InChIK | BKKCMPYPXNQTSC-HXUWFJFHSA-N |
| TotalMolweight | 404.852 |
| Molweight | 404.852 |
| MonoisotopicMass | 404.09277 |
| CLogP | 2.9623 |
| CLogS | -3.412 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 294.79 |
| Relative PSA | 0.18216 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | 0.6012 |
| 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 | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-benzyl-5-(3-chlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-5-(3-chlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
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