4-[(3Z)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
Formula:C21H18NO5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-[(3Z)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[(3Z)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid |
| MolecularFormula | C21H18NO5F |
| Smiles | OC(CCCN(C(/C(/C1=O)=C(\c2ccccc2)/O)c2cccc(F)c2)C1=O)=O |
| InChI | InChI=1S/C21H18FNO5/c22-15-9-4-8-14(12-15)18-17(19(26)13-6-2-1-3-7-13)20(27)21(28)23(18)11-5-10-16(24)25/h1-4,6-9,12,18,26H,5,10-11H2,(H,24,25)/t18-/m1/s1 |
| InChIK | YIBSPMMXQUABDY-GOSISDBHSA-N |
| TotalMolweight | 383.374 |
| Molweight | 383.374 |
| MonoisotopicMass | 383.116902 |
| CLogP | 2.0787 |
| CLogS | -2.777 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 278.82 |
| Relative PSA | 0.24701 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -1.7997 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 4-[(3Z)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid | 2 - 4-[(3Z)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
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