3-[(2S,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
Formula:C24H16NO5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(2S,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[(2S,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid |
| MolecularFormula | C24H16NO5Br |
| Smiles | O/C(/c1ccccc1)=C(\[C@H](c(cc1)ccc1Br)N(C1=O)c2cc(C(O)=O)ccc2)/C1=O |
| InChI | InChI=1S/C24H16BrNO5/c25-17-11-9-14(10-12-17)20-19(21(27)15-5-2-1-3-6-15)22(28)23(29)26(20)18-8-4-7-16(13-18)24(30)31/h1-13,20,27H,(H,30,31)/t20-/m0/s1 |
| InChIK | OHPSVSXAAPIODG-FQEVSTJZSA-N |
| TotalMolweight | 478.297 |
| Molweight | 478.297 |
| MonoisotopicMass | 477.021185 |
| CLogP | 3.6446 |
| CLogS | -4.84 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 309.58 |
| Relative PSA | 0.22246 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -2.5733 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - 3-[(2S,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid | 2 - 3-[(2S,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
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