(4E)-5-(3-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
Formula:C21H20NO5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-5-(3-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(3-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C21H20NO5Br |
| Smiles | OCCOCCN(C(/C(/C1=O)=C(/c2ccccc2)\O)c2cccc(Br)c2)C1=O |
| InChI | InChI=1S/C21H20BrNO5/c22-16-8-4-7-15(13-16)18-17(19(25)14-5-2-1-3-6-14)20(26)21(27)23(18)9-11-28-12-10-24/h1-8,13,18,24-25H,9-12H2/t18-/m1/s1 |
| InChIK | ZMYYTOWVZDJKMG-GOSISDBHSA-N |
| TotalMolweight | 446.296 |
| Molweight | 446.296 |
| MonoisotopicMass | 445.052485 |
| CLogP | 2.0514 |
| CLogS | -2.696 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 297.11 |
| Relative PSA | 0.22157 |
| PolarSurfaceArea | 87.07 |
| Druglikeness | -4.4127 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-5-(3-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione | 2 - (4E)-5-(3-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
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