6-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
Formula:C23H21N3O9
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
6-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is not a drug-like molecule.
| MolName | 6-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid |
| MolecularFormula | C23H21N3O9 |
| Smiles | [O-][N+](c1ccc(C(/C(/C2=O)=C(\c(cc3)ccc3[N+]([O-])=O)/O)N(CCCCCC(O)=O)C2=O)cc1)=O |
| InChI | InChI=1S/C23H21N3O9/c27-18(28)4-2-1-3-13-24-20(14-5-9-16(10-6-14)25(32)33)19(22(30)23(24)31)21(29)15-7-11-17(12-8-15)26(34)35/h5-12,20,29H,1-4,13H2,(H,27,28)/t20-/m1/s1 |
| InChIK | YBQBHTZLKHWKLK-HXUWFJFHSA-N |
| TotalMolweight | 483.432 |
| Molweight | 483.432 |
| MonoisotopicMass | 483.127782 |
| CLogP | 1.0435 |
| CLogS | -3.923 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 347.33 |
| Relative PSA | 0.37345 |
| PolarSurfaceArea | 186.55 |
| Druglikeness | -14.169 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 3 |
| StereoCon | racemate |
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1 - 6-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid | 2 - 6-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
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