6-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
Formula:C23H21NO5BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
6-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is a drug-like molecule.
| MolName | 6-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid |
| MolecularFormula | C23H21NO5BrF |
| Smiles | OC(CCCCCN(C(/C(/C1=O)=C(/c(cc2)ccc2Br)\O)c(cccc2)c2F)C1=O)=O |
| InChI | InChI=1S/C23H21BrFNO5/c24-15-11-9-14(10-12-15)21(29)19-20(16-6-3-4-7-17(16)25)26(23(31)22(19)30)13-5-1-2-8-18(27)28/h3-4,6-7,9-12,20,29H,1-2,5,8,13H2,(H,27,28)/t20-/m1/s1 |
| InChIK | OUXIMYAAELPEQC-HXUWFJFHSA-N |
| TotalMolweight | 490.324 |
| Molweight | 490.324 |
| MonoisotopicMass | 489.058713 |
| CLogP | 3.7127 |
| CLogS | -4.151 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 324.97 |
| Relative PSA | 0.21193 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -12.311 |
| 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 | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 6-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid | 2 - 6-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
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