(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
Formula:C21H20N2O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C21H20N2O8 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c(cc1)ccc1O)N(CCOCCO)C1=O)\C1=O)=O |
| InChI | InChI=1S/C21H20N2O8/c24-10-12-31-11-9-22-18(13-3-7-16(25)8-4-13)17(20(27)21(22)28)19(26)14-1-5-15(6-2-14)23(29)30/h1-8,18,24-26H,9-12H2/t18-/m1/s1 |
| InChIK | XHUSNXCKEGMKPH-GOSISDBHSA-N |
| TotalMolweight | 428.396 |
| Molweight | 428.396 |
| MonoisotopicMass | 428.121968 |
| CLogP | 0.0589 |
| CLogS | -2.026 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 308.5 |
| Relative PSA | 0.35446 |
| PolarSurfaceArea | 153.12 |
| Druglikeness | -7.6399 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
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