4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
Formula:C21H19NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid |
| MolecularFormula | C21H19NO5 |
| Smiles | OC(CCCN(C(/C(/C1=O)=C(/c2ccccc2)\O)c2ccccc2)C1=O)=O |
| InChI | InChI=1S/C21H19NO5/c23-16(24)12-7-13-22-18(14-8-3-1-4-9-14)17(20(26)21(22)27)19(25)15-10-5-2-6-11-15/h1-6,8-11,18,25H,7,12-13H2,(H,23,24)/t18-/m0/s1 |
| InChIK | UPQVDYBLATZHIX-SFHVURJKSA-N |
| TotalMolweight | 365.384 |
| Molweight | 365.384 |
| MonoisotopicMass | 365.126324 |
| CLogP | 1.9779 |
| CLogS | -2.463 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 272.47 |
| Relative PSA | 0.25276 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -0.45974 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid | 2 - 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
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