6-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
Formula:C23H21NO5BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
6-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is not a drug-like molecule.
| MolName | 6-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid |
| MolecularFormula | C23H21NO5BrCl |
| Smiles | OC(CCCCCN(C(/C(/C1=O)=C(/c(cc2)ccc2Br)\O)c(cc2)ccc2Cl)C1=O)=O |
| InChI | InChI=1S/C23H21BrClNO5/c24-16-9-5-15(6-10-16)21(29)19-20(14-7-11-17(25)12-8-14)26(23(31)22(19)30)13-3-1-2-4-18(27)28/h5-12,20,29H,1-4,13H2,(H,27,28)/t20-/m1/s1 |
| InChIK | XQVROPNJVUWEAI-HXUWFJFHSA-N |
| TotalMolweight | 506.779 |
| Molweight | 506.779 |
| MonoisotopicMass | 505.029162 |
| CLogP | 4.2179 |
| CLogS | -4.573 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 334.04 |
| Relative PSA | 0.20617 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -10.908 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 6-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid | 2 - 6-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
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