6-[(3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
Formula:C23H22NO5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
6-[(3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is a drug-like molecule.
| MolName | 6-[(3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid |
| MolecularFormula | C23H22NO5Br |
| Smiles | OC(CCCCCN(C(/C(/C1=O)=C(/c2ccccc2)\O)c(cc2)ccc2Br)C1=O)=O |
| InChI | InChI=1S/C23H22BrNO5/c24-17-12-10-15(11-13-17)20-19(21(28)16-7-3-1-4-8-16)22(29)23(30)25(20)14-6-2-5-9-18(26)27/h1,3-4,7-8,10-13,20,28H,2,5-6,9,14H2,(H,26,27)/t20-/m1/s1 |
| InChIK | YCPGFLJECJVUDY-HXUWFJFHSA-N |
| TotalMolweight | 472.334 |
| Molweight | 472.334 |
| MonoisotopicMass | 471.068135 |
| CLogP | 3.6119 |
| CLogS | -3.837 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 318.62 |
| Relative PSA | 0.21615 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -10.971 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid | 2 - 6-[(3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
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