(E)-(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
Formula:C22H22N3O4F
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(E)-(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate is a drug-like molecule.
| MolName | (E)-(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C22H22N3O4F |
| Smiles | [O-]/C(/c(cc1)ccc1F)=C(\C(c1cnccc1)N(CC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C22H22FN3O4/c23-17-5-3-15(4-6-17)20(27)18-19(16-2-1-7-24-14-16)26(22(29)21(18)28)9-8-25-10-12-30-13-11-25/h1-7,14,19,27H,8-13H2/t19-/m1/s1 |
| InChIK | ODZIGACSOZZZTR-LJQANCHMSA-N |
| TotalMolweight | 411.432 |
| Molweight | 411.432 |
| MonoisotopicMass | 411.159435 |
| CLogP | -3.4779 |
| CLogS | -1.157 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 316.78 |
| Relative PSA | 0.26034 |
| PolarSurfaceArea | 87 |
| Druglikeness | -2.9377 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
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