(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
Formula:C22H16N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H16N2O7 |
| Smiles | [O-][N+](c1cc(/C(/O)=C(/C(c(cc2)ccc2O)N(Cc2ccco2)C2=O)\C2=O)ccc1)=O |
| InChI | InChI=1S/C22H16N2O7/c25-16-8-6-13(7-9-16)19-18(20(26)14-3-1-4-15(11-14)24(29)30)21(27)22(28)23(19)12-17-5-2-10-31-17/h1-11,19,25-26H,12H2/t19-/m1/s1 |
| InChIK | QYRCCLUZWFFGQG-LJQANCHMSA-N |
| TotalMolweight | 420.376 |
| Molweight | 420.376 |
| MonoisotopicMass | 420.095753 |
| CLogP | 1.2786 |
| CLogS | -3.317 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 300.32 |
| Relative PSA | 0.33418 |
| PolarSurfaceArea | 136.8 |
| Druglikeness | -4.6018 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
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