3-[(3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
Formula:C20H16NO5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid is a drug-like molecule.
| MolName | 3-[(3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid |
| MolecularFormula | C20H16NO5Br |
| Smiles | OC(CCN(C(/C(/C1=O)=C(/c2ccccc2)\O)c(cc2)ccc2Br)C1=O)=O |
| InChI | InChI=1S/C20H16BrNO5/c21-14-8-6-12(7-9-14)17-16(18(25)13-4-2-1-3-5-13)19(26)20(27)22(17)11-10-15(23)24/h1-9,17,25H,10-11H2,(H,23,24)/t17-/m1/s1 |
| InChIK | CGFYEQMMPYCPAX-QGZVFWFLSA-N |
| TotalMolweight | 430.253 |
| Molweight | 430.253 |
| MonoisotopicMass | 429.021185 |
| CLogP | 2.2487 |
| CLogS | -3.027 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 277.34 |
| Relative PSA | 0.24832 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -1.2618 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 3-[(3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid | 2 - 3-[(3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
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