2-[4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid
Formula:C25H18N2O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-[4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid |
| MolecularFormula | C25H18N2O8 |
| Smiles | [O-][N+](c1cc(C(/C(/C(C2=O)=O)=C(/c3ccccc3)\O)N2c(cc2)ccc2OCC(O)=O)ccc1)=O |
| InChI | InChI=1S/C25H18N2O8/c28-20(29)14-35-19-11-9-17(10-12-19)26-22(16-7-4-8-18(13-16)27(33)34)21(24(31)25(26)32)23(30)15-5-2-1-3-6-15/h1-13,22,30H,14H2,(H,28,29)/t22-/m1/s1 |
| InChIK | HAHLFWWMSARRPS-JOCHJYFZSA-N |
| TotalMolweight | 474.424 |
| Molweight | 474.424 |
| MonoisotopicMass | 474.106318 |
| CLogP | 1.5727 |
| CLogS | -4.246 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 338.38 |
| Relative PSA | 0.32298 |
| PolarSurfaceArea | 149.96 |
| Druglikeness | -5.607 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 2-[4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid | 2 - 2-[4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid
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