4-[(3E)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
Formula:C21H17NO5BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-[(3E)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[(3E)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid |
| MolecularFormula | C21H17NO5BrCl |
| Smiles | OC(CCCN(C(/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c(cc2)ccc2Br)C1=O)=O |
| InChI | InChI=1S/C21H17BrClNO5/c22-14-7-3-12(4-8-14)18-17(19(27)13-5-9-15(23)10-6-13)20(28)21(29)24(18)11-1-2-16(25)26/h3-10,18,27H,1-2,11H2,(H,25,26)/t18-/m1/s1 |
| InChIK | JBXGIYDLYSKNRL-GOSISDBHSA-N |
| TotalMolweight | 478.725 |
| Molweight | 478.725 |
| MonoisotopicMass | 476.997862 |
| CLogP | 3.3091 |
| CLogS | -4.033 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 306.52 |
| Relative PSA | 0.22468 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -2.1914 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 4-[(3E)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid | 2 - 4-[(3E)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
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