6-[(3E)-2-(1,3-benzodioxol-5-yl)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
Formula:C24H22NO7Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
6-[(3E)-2-(1,3-benzodioxol-5-yl)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is not a drug-like molecule.
| MolName | 6-[(3E)-2-(1,3-benzodioxol-5-yl)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid |
| MolecularFormula | C24H22NO7Br |
| Smiles | OC(CCCCCN(C(/C(/C1=O)=C(/c(cc2)ccc2Br)\O)c(cc2)cc3c2OCO3)C1=O)=O |
| InChI | InChI=1S/C24H22BrNO7/c25-16-8-5-14(6-9-16)22(29)20-21(15-7-10-17-18(12-15)33-13-32-17)26(24(31)23(20)30)11-3-1-2-4-19(27)28/h5-10,12,21,29H,1-4,11,13H2,(H,27,28)/t21-/m1/s1 |
| InChIK | AUSLOWPZZOSMFP-OAQYLSRUSA-N |
| TotalMolweight | 516.343 |
| Molweight | 516.343 |
| MonoisotopicMass | 515.057965 |
| CLogP | 3.7233 |
| CLogS | -4.548 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 338.88 |
| Relative PSA | 0.26225 |
| PolarSurfaceArea | 113.37 |
| Druglikeness | -10.963 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 |
Click to Load Molecule:
1 - 6-[(3E)-2-(1,3-benzodioxol-5-yl)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid | 2 - 6-[(3E)-2-(1,3-benzodioxol-5-yl)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
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