6-[(3Z)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
Formula:C23H21NO5F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
6-[(3Z)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is a drug-like molecule.
| MolName | 6-[(3Z)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid |
| MolecularFormula | C23H21NO5F2 |
| Smiles | OC(CCCCCN(C(/C(/C1=O)=C(\c(cc2)ccc2F)/O)c2cccc(F)c2)C1=O)=O |
| InChI | InChI=1S/C23H21F2NO5/c24-16-10-8-14(9-11-16)21(29)19-20(15-5-4-6-17(25)13-15)26(23(31)22(19)30)12-3-1-2-7-18(27)28/h4-6,8-11,13,20,29H,1-3,7,12H2,(H,27,28)/t20-/m1/s1 |
| InChIK | NODHBIXDNKHWDB-HXUWFJFHSA-N |
| TotalMolweight | 429.418 |
| Molweight | 429.418 |
| MonoisotopicMass | 429.13878 |
| CLogP | 3.0883 |
| CLogS | -3.631 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 312.69 |
| Relative PSA | 0.22025 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -10.521 |
| 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 | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 6-[(3Z)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid | 2 - 6-[(3Z)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
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