6-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
Formula:C23H22N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
6-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is a drug-like molecule.
| MolName | 6-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid |
| MolecularFormula | C23H22N2O7 |
| Smiles | [O-][N+](c1c(C(/C(/C2=O)=C(\c3ccccc3)/O)N(CCCCCC(O)=O)C2=O)cccc1)=O |
| InChI | InChI=1S/C23H22N2O7/c26-18(27)13-5-2-8-14-24-20(16-11-6-7-12-17(16)25(31)32)19(22(29)23(24)30)21(28)15-9-3-1-4-10-15/h1,3-4,6-7,9-12,20,28H,2,5,8,13-14H2,(H,26,27)/t20-/m1/s1 |
| InChIK | XYKYAEGUPKGAPG-HXUWFJFHSA-N |
| TotalMolweight | 438.435 |
| Molweight | 438.435 |
| MonoisotopicMass | 438.142703 |
| CLogP | 1.9651 |
| CLogS | -3.463 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 323.66 |
| Relative PSA | 0.30677 |
| PolarSurfaceArea | 140.73 |
| Druglikeness | -14.169 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 6-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid | 2 - 6-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
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