(4Z)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
Formula:C20H16NO6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4Z)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4Z)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C20H16NO6Br |
| Smiles | OCCN(C(/C(/C1=O)=C(\c(cc2)ccc2Br)/O)c(cc2)cc3c2OCO3)C1=O |
| InChI | InChI=1S/C20H16BrNO6/c21-13-4-1-11(2-5-13)18(24)16-17(22(7-8-23)20(26)19(16)25)12-3-6-14-15(9-12)28-10-27-14/h1-6,9,17,23-24H,7-8,10H2/t17-/m1/s1 |
| InChIK | CWFJCLKMGGIDNT-QGZVFWFLSA-N |
| TotalMolweight | 446.252 |
| Molweight | 446.252 |
| MonoisotopicMass | 445.0161 |
| CLogP | 2.2553 |
| CLogS | -3.486 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 279.85 |
| Relative PSA | 0.27097 |
| PolarSurfaceArea | 96.3 |
| Druglikeness | -1.1817 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4Z)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione | 2 - (4Z)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
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