(E)-(4-bromophenyl)-[2-(2-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
Formula:C23H19N3O3BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-(4-bromophenyl)-[2-(2-chlorophenyl)-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-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C23H19N3O3BrCl |
| Smiles | [O-]/C(/c(cc1)ccc1Br)=C(\C(c(cccc1)c1Cl)N(CCC[n+]1c[nH]cc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H19BrClN3O3/c24-16-8-6-15(7-9-16)21(29)19-20(17-4-1-2-5-18(17)25)28(23(31)22(19)30)12-3-11-27-13-10-26-14-27/h1-2,4-10,13-14,20H,3,11-12H2,(H,29,30)/t20-/m1/s1 |
| InChIK | HYDAKZKIMMTYLM-HXUWFJFHSA-N |
| TotalMolweight | 500.779 |
| Molweight | 500.779 |
| MonoisotopicMass | 499.02983 |
| CLogP | -2.77 |
| CLogS | -3.403 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 330.23 |
| Relative PSA | 0.18369 |
| PolarSurfaceArea | 80.11 |
| Druglikeness | -1.1743 |
| 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-(2-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-bromophenyl)-[2-(2-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
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