2-[(2R,3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
Formula:C19H14N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-[(2R,3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(2R,3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid |
| MolecularFormula | C19H14N2O7 |
| Smiles | [O-][N+](c1cc([C@H](/C(/C2=O)=C(/c3ccccc3)\O)N(CC(O)=O)C2=O)ccc1)=O |
| InChI | InChI=1S/C19H14N2O7/c22-14(23)10-20-16(12-7-4-8-13(9-12)21(27)28)15(18(25)19(20)26)17(24)11-5-2-1-3-6-11/h1-9,16,24H,10H2,(H,22,23)/t16-/m1/s1 |
| InChIK | SJVQTEABOSGTRD-MRXNPFEDSA-N |
| TotalMolweight | 382.327 |
| Molweight | 382.327 |
| MonoisotopicMass | 382.080103 |
| CLogP | 0.1475 |
| CLogS | -2.383 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 268.62 |
| Relative PSA | 0.36963 |
| PolarSurfaceArea | 140.73 |
| Druglikeness | -10.33 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | this enantiomer |
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1 - 2-[(2R,3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid | 2 - 2-[(2R,3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
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