(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C20H17N2O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C20H17N2O6Cl |
| Smiles | [O-][N+](c1cccc(C(/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(CCCO)C2=O)c1)=O |
| InChI | InChI=1S/C20H17ClN2O6/c21-14-7-5-12(6-8-14)18(25)16-17(13-3-1-4-15(11-13)23(28)29)22(9-2-10-24)20(27)19(16)26/h1,3-8,11,17,24-25H,2,9-10H2/t17-/m1/s1 |
| InChIK | UDRBKOWMCIBDLR-QGZVFWFLSA-N |
| TotalMolweight | 416.816 |
| Molweight | 416.816 |
| MonoisotopicMass | 416.077515 |
| CLogP | 1.5575 |
| CLogS | -3.407 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 293.81 |
| Relative PSA | 0.29356 |
| PolarSurfaceArea | 123.66 |
| Druglikeness | -6.1783 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44828 |
| 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 | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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