3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
Formula:C20H15NO5ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid is a drug-like molecule.
| MolName | 3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid |
| MolecularFormula | C20H15NO5ClF |
| Smiles | OC(CCN(C(/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c(cccc2)c2F)C1=O)=O |
| InChI | InChI=1S/C20H15ClFNO5/c21-12-7-5-11(6-8-12)18(26)16-17(13-3-1-2-4-14(13)22)23(10-9-15(24)25)20(28)19(16)27/h1-8,17,26H,9-10H2,(H,24,25)/t17-/m1/s1 |
| InChIK | CVOMWTPFVYKXFD-QGZVFWFLSA-N |
| TotalMolweight | 403.792 |
| Molweight | 403.792 |
| MonoisotopicMass | 403.062279 |
| CLogP | 2.2303 |
| CLogS | -3.243 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 280.48 |
| Relative PSA | 0.24554 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -0.7592 |
| 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 | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid | 2 - 3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
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