3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dichlorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
Formula:C20H14NO5Cl3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dichlorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid is a drug-like molecule.
| MolName | 3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dichlorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid |
| MolecularFormula | C20H14NO5Cl3 |
| Smiles | OC(CCN(C(/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c(ccc(Cl)c2)c2Cl)C1=O)=O |
| InChI | InChI=1S/C20H14Cl3NO5/c21-11-3-1-10(2-4-11)18(27)16-17(13-6-5-12(22)9-14(13)23)24(8-7-15(25)26)20(29)19(16)28/h1-6,9,17,27H,7-8H2,(H,25,26)/t17-/m1/s1 |
| InChIK | AUDMNUTZXJDBNM-QGZVFWFLSA-N |
| TotalMolweight | 454.692 |
| Molweight | 454.692 |
| MonoisotopicMass | 452.993755 |
| CLogP | 3.3415 |
| CLogS | -4.401 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 304.97 |
| Relative PSA | 0.22583 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | 0.5808 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 |
Click to Load Molecule:
1 - 3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dichlorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid | 2 - 3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dichlorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
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