4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
Formula:C21H17N3O9
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid is not a drug-like molecule.
| MolName | 4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid |
| MolecularFormula | C21H17N3O9 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c1cccc([N+]([O-])=O)c1)N(CCCC(O)=O)C1=O)\C1=O)=O |
| InChI | InChI=1S/C21H17N3O9/c25-16(26)5-2-10-22-18(13-3-1-4-15(11-13)24(32)33)17(20(28)21(22)29)19(27)12-6-8-14(9-7-12)23(30)31/h1,3-4,6-9,11,18,27H,2,5,10H2,(H,25,26)/t18-/m1/s1 |
| InChIK | QLRIWIGLCAZKTN-GOSISDBHSA-N |
| TotalMolweight | 455.378 |
| Molweight | 455.378 |
| MonoisotopicMass | 455.096482 |
| CLogP | 0.1347 |
| CLogS | -3.383 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 319.81 |
| Relative PSA | 0.40558 |
| PolarSurfaceArea | 186.55 |
| Druglikeness | -5.4642 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 3 |
| StereoCon | racemate |
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1 - 4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid | 2 - 4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
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