3-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
Formula:C20H16N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid is a drug-like molecule.
| MolName | 3-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid |
| MolecularFormula | C20H16N2O7 |
| Smiles | [O-][N+](c1c(C(/C(/C2=O)=C(/c3ccccc3)\O)N(CCC(O)=O)C2=O)cccc1)=O |
| InChI | InChI=1S/C20H16N2O7/c23-15(24)10-11-21-17(13-8-4-5-9-14(13)22(28)29)16(19(26)20(21)27)18(25)12-6-2-1-3-7-12/h1-9,17,25H,10-11H2,(H,23,24)/t17-/m1/s1 |
| InChIK | VEEIEOLUWCJBAU-QGZVFWFLSA-N |
| TotalMolweight | 396.354 |
| Molweight | 396.354 |
| MonoisotopicMass | 396.095753 |
| CLogP | 0.6019 |
| CLogS | -2.653 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 282.38 |
| Relative PSA | 0.35162 |
| PolarSurfaceArea | 140.73 |
| Druglikeness | -4.5025 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41379 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 3-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid | 2 - 3-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
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