3-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
Formula:C24H15NO5BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid |
| MolecularFormula | C24H15NO5BrF |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\[C@H](c(cccc1)c1F)N(C1=O)c2cc(C(O)=O)ccc2)/C1=O |
| InChI | InChI=1S/C24H15BrFNO5/c25-15-10-8-13(9-11-15)21(28)19-20(17-6-1-2-7-18(17)26)27(23(30)22(19)29)16-5-3-4-14(12-16)24(31)32/h1-12,20,28H,(H,31,32)/t20-/m0/s1 |
| InChIK | PJGQIYAJGYQEKK-FQEVSTJZSA-N |
| TotalMolweight | 496.287 |
| Molweight | 496.287 |
| MonoisotopicMass | 495.011763 |
| CLogP | 3.7454 |
| CLogS | -5.154 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 315.93 |
| Relative PSA | 0.21799 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -3.9133 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 3-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid | 2 - 3-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
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