(E)-[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
Formula:C24H25N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C24H25N2O4Br |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c1cccc(Br)c1)N(CCC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C24H25BrN2O4/c25-19-9-4-8-18(16-19)21-20(22(28)17-6-2-1-3-7-17)23(29)24(30)27(21)11-5-10-26-12-14-31-15-13-26/h1-4,6-9,16,21,28H,5,10-15H2/t21-/m1/s1 |
| InChIK | AGVHFAIHUURORG-OAQYLSRUSA-N |
| TotalMolweight | 485.377 |
| Molweight | 485.377 |
| MonoisotopicMass | 484.099769 |
| CLogP | -1.3982 |
| CLogS | -2.742 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 344.06 |
| Relative PSA | 0.20781 |
| PolarSurfaceArea | 74.11 |
| Druglikeness | -3.1858 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
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