6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
Formula:C24H23NO7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is a drug-like molecule.
| MolName | 6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid |
| MolecularFormula | C24H23NO7 |
| Smiles | OC(CCCCCN(C(/C(/C1=O)=C(\c2ccccc2)/O)c(cc2)cc3c2OCO3)C1=O)=O |
| InChI | InChI=1S/C24H23NO7/c26-19(27)9-5-2-6-12-25-21(16-10-11-17-18(13-16)32-14-31-17)20(23(29)24(25)30)22(28)15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13,21,28H,2,5-6,9,12,14H2,(H,26,27)/t21-/m0/s1 |
| InChIK | AZQWVJBGADSZJL-NRFANRHFSA-N |
| TotalMolweight | 437.447 |
| Molweight | 437.447 |
| MonoisotopicMass | 437.147454 |
| CLogP | 2.9981 |
| CLogS | -3.714 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 320.25 |
| Relative PSA | 0.2775 |
| PolarSurfaceArea | 113.37 |
| Druglikeness | -9.1735 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid | 2 - 6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
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