(E)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
Formula:C23H20N3O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C23H20N3O3F |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c(cc1)ccc1F)N(CCC[n+]1c[nH]cc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H20FN3O3/c24-18-9-7-16(8-10-18)20-19(21(28)17-5-2-1-3-6-17)22(29)23(30)27(20)13-4-12-26-14-11-25-15-26/h1-3,5-11,14-15,20H,4,12-13H2,(H,28,29)/t20-/m1/s1 |
| InChIK | KWEREXOHQWXCJF-HXUWFJFHSA-N |
| TotalMolweight | 405.428 |
| Molweight | 405.428 |
| MonoisotopicMass | 405.14887 |
| CLogP | -4.0004 |
| CLogS | -2.147 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 302.53 |
| Relative PSA | 0.20051 |
| PolarSurfaceArea | 80.11 |
| Druglikeness | -0.77038 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
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