(E)-(4-bromophenyl)-[2-(3-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
Formula:C23H19N3O3BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-(4-bromophenyl)-[2-(3-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is a drug-like molecule.
| MolName | (E)-(4-bromophenyl)-[2-(3-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C23H19N3O3BrF |
| Smiles | [O-]/C(/c(cc1)ccc1Br)=C(\C(c1cc(F)ccc1)N(CCC[n+]1c[nH]cc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H19BrFN3O3/c24-17-7-5-15(6-8-17)21(29)19-20(16-3-1-4-18(25)13-16)28(23(31)22(19)30)11-2-10-27-12-9-26-14-27/h1,3-9,12-14,20H,2,10-11H2,(H,29,30)/t20-/m1/s1 |
| InChIK | IKHMZPPLCZQXIO-HXUWFJFHSA-N |
| TotalMolweight | 484.324 |
| Molweight | 484.324 |
| MonoisotopicMass | 483.059381 |
| CLogP | -3.2752 |
| CLogS | -2.981 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 321.16 |
| Relative PSA | 0.18888 |
| PolarSurfaceArea | 80.11 |
| Druglikeness | -2.5604 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-(4-bromophenyl)-[2-(3-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-bromophenyl)-[2-(3-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
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