(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate
Formula:C24H26N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C24H26N2O4 |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c1ccccc1)N(CCC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C24H26N2O4/c27-22(19-10-5-2-6-11-19)20-21(18-8-3-1-4-9-18)26(24(29)23(20)28)13-7-12-25-14-16-30-17-15-25/h1-6,8-11,21,27H,7,12-17H2/t21-/m0/s1 |
| InChIK | TVSIIKYBDBTSAP-NRFANRHFSA-N |
| TotalMolweight | 406.48 |
| Molweight | 406.48 |
| MonoisotopicMass | 406.189258 |
| CLogP | -2.1234 |
| CLogS | -1.908 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 325.43 |
| Relative PSA | 0.21971 |
| PolarSurfaceArea | 74.11 |
| Druglikeness | -1.3958 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate
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