(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C22H15N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H15N2O4Br |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c(cc1)ccc1O)N(C1=O)c2cnccc2)/C1=O |
| InChI | InChI=1S/C22H15BrN2O4/c23-15-7-3-14(4-8-15)20(27)18-19(13-5-9-17(26)10-6-13)25(22(29)21(18)28)16-2-1-11-24-12-16/h1-12,19,26-27H/t19-/m1/s1 |
| InChIK | PVIDYGBIGPDPJW-LJQANCHMSA-N |
| TotalMolweight | 451.275 |
| Molweight | 451.275 |
| MonoisotopicMass | 450.021519 |
| CLogP | 2.8129 |
| CLogS | -3.736 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 290.59 |
| Relative PSA | 0.22988 |
| PolarSurfaceArea | 90.73 |
| Druglikeness | -2.3753 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| 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)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
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