3-[(2R,3E)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
Formula:C20H15NO5BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(2R,3E)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid is a drug-like molecule.
| MolName | 3-[(2R,3E)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid |
| MolecularFormula | C20H15NO5BrCl |
| Smiles | OC(CCN([C@@H](/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c(cc2)ccc2Br)C1=O)=O |
| InChI | InChI=1S/C20H15BrClNO5/c21-13-5-1-11(2-6-13)17-16(18(26)12-3-7-14(22)8-4-12)19(27)20(28)23(17)10-9-15(24)25/h1-8,17,26H,9-10H2,(H,24,25)/t17-/m1/s1 |
| InChIK | YCVHZAIYSFKPGW-QGZVFWFLSA-N |
| TotalMolweight | 464.698 |
| Molweight | 464.698 |
| MonoisotopicMass | 462.982212 |
| CLogP | 2.8547 |
| CLogS | -3.763 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 292.76 |
| Relative PSA | 0.23524 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -1.2092 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 3-[(2R,3E)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid | 2 - 3-[(2R,3E)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
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