6-[(3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
Formula:C23H21NO5Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
6-[(3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is a drug-like molecule.
| MolName | 6-[(3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid |
| MolecularFormula | C23H21NO5Cl2 |
| Smiles | OC(CCCCCN(C(/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c(cc2)ccc2Cl)C1=O)=O |
| InChI | InChI=1S/C23H21Cl2NO5/c24-16-9-5-14(6-10-16)20-19(21(29)15-7-11-17(25)12-8-15)22(30)23(31)26(20)13-3-1-2-4-18(27)28/h5-12,20,29H,1-4,13H2,(H,27,28)/t20-/m1/s1 |
| InChIK | IKCWOGGIQCWCCL-HXUWFJFHSA-N |
| TotalMolweight | 462.328 |
| Molweight | 462.328 |
| MonoisotopicMass | 461.079678 |
| CLogP | 4.0987 |
| CLogS | -4.475 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 330.83 |
| Relative PSA | 0.20817 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -9.1176 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| 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)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid | 2 - 6-[(3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
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