6-[(3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
Formula:C23H21N2O7Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
6-[(3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is not a drug-like molecule.
| MolName | 6-[(3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid |
| MolecularFormula | C23H21N2O7Br |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c(cc1)ccc1Br)N(CCCCCC(O)=O)C1=O)\C1=O)=O |
| InChI | InChI=1S/C23H21BrN2O7/c24-16-9-5-14(6-10-16)20-19(21(29)15-7-11-17(12-8-15)26(32)33)22(30)23(31)25(20)13-3-1-2-4-18(27)28/h5-12,20,29H,1-4,13H2,(H,27,28)/t20-/m1/s1 |
| InChIK | AILVOOXWPPZMKU-HXUWFJFHSA-N |
| TotalMolweight | 517.331 |
| Molweight | 517.331 |
| MonoisotopicMass | 516.053214 |
| CLogP | 2.6903 |
| CLogS | -4.297 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 342.29 |
| Relative PSA | 0.29008 |
| PolarSurfaceArea | 140.73 |
| Druglikeness | -15.959 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 6-[(3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid | 2 - 6-[(3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
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