6-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
Formula:C23H21N2O7Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
6-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is a drug-like molecule.
| MolName | 6-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid |
| MolecularFormula | C23H21N2O7Cl |
| Smiles | [O-][N+](c1ccc(C(/C(/C2=O)=C(\c(cc3)ccc3Cl)/O)N(CCCCCC(O)=O)C2=O)cc1)=O |
| InChI | InChI=1S/C23H21ClN2O7/c24-16-9-5-15(6-10-16)21(29)19-20(14-7-11-17(12-8-14)26(32)33)25(23(31)22(19)30)13-3-1-2-4-18(27)28/h5-12,20,29H,1-4,13H2,(H,27,28)/t20-/m1/s1 |
| InChIK | XBQRJOXMVQXFKN-HXUWFJFHSA-N |
| TotalMolweight | 472.88 |
| Molweight | 472.88 |
| MonoisotopicMass | 472.10373 |
| CLogP | 2.5711 |
| CLogS | -4.199 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 339.08 |
| Relative PSA | 0.29282 |
| PolarSurfaceArea | 140.73 |
| Druglikeness | -14.101 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 6-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid | 2 - 6-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
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