(E)-(4-bromophenyl)-[2-(2,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
Formula:C23H18N3O3BrCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-(4-bromophenyl)-[2-(2,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is not a drug-like molecule.
| MolName | (E)-(4-bromophenyl)-[2-(2,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C23H18N3O3BrCl2 |
| Smiles | [O-]/C(/c(cc1)ccc1Br)=C(\C(c(ccc(Cl)c1)c1Cl)N(CCC[n+]1c[nH]cc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H18BrCl2N3O3/c24-15-4-2-14(3-5-15)21(30)19-20(17-7-6-16(25)12-18(17)26)29(23(32)22(19)31)10-1-9-28-11-8-27-13-28/h2-8,11-13,20H,1,9-10H2,(H,30,31)/t20-/m1/s1 |
| InChIK | KEWXPGFSXNCOJR-HXUWFJFHSA-N |
| TotalMolweight | 535.224 |
| Molweight | 535.224 |
| MonoisotopicMass | 532.990857 |
| CLogP | -2.164 |
| CLogS | -4.139 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 345.65 |
| Relative PSA | 0.1755 |
| PolarSurfaceArea | 80.11 |
| Druglikeness | -1.1743 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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-(2,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-bromophenyl)-[2-(2,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
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