2-[4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenoxy]acetic acid
Formula:C24H18N2O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
2-[4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenoxy]acetic acid |
| MolecularFormula | C24H18N2O6 |
| Smiles | OC(COc(cc1)ccc1N(C(/C(/C1=O)=C(/c2ccccc2)\O)c2cnccc2)C1=O)=O |
| InChI | InChI=1S/C24H18N2O6/c27-19(28)14-32-18-10-8-17(9-11-18)26-21(16-7-4-12-25-13-16)20(23(30)24(26)31)22(29)15-5-2-1-3-6-15/h1-13,21,29H,14H2,(H,27,28)/t21-/m0/s1 |
| InChIK | JCVHFVYJOHEGSE-NRFANRHFSA-N |
| TotalMolweight | 430.415 |
| Molweight | 430.415 |
| MonoisotopicMass | 430.116488 |
| CLogP | 1.4934 |
| CLogS | -2.991 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 313.47 |
| Relative PSA | 0.2866 |
| PolarSurfaceArea | 117.03 |
| Druglikeness | -0.59114 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 2-[4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenoxy]acetic acid | 2 - 2-[4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenoxy]acetic acid
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