(E)-(4-chlorophenyl)-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
Formula:C21H18N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-(4-chlorophenyl)-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is a drug-like molecule.
| MolName | (E)-(4-chlorophenyl)-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C21H18N3O4Cl |
| Smiles | [O-]/C(/c(cc1)ccc1Cl)=C(\C(c1ccco1)N(CCC[n+]1c[nH]cc1)C1=O)/C1=O |
| InChI | InChI=1S/C21H18ClN3O4/c22-15-6-4-14(5-7-15)19(26)17-18(16-3-1-12-29-16)25(21(28)20(17)27)10-2-9-24-11-8-23-13-24/h1,3-8,11-13,18H,2,9-10H2,(H,26,27)/t18-/m0/s1 |
| InChIK | KUTOIOWXXNHERX-SFHVURJKSA-N |
| TotalMolweight | 411.844 |
| Molweight | 411.844 |
| MonoisotopicMass | 411.098584 |
| CLogP | -4.3065 |
| CLogS | -2.251 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 301.29 |
| Relative PSA | 0.24817 |
| PolarSurfaceArea | 93.25 |
| Druglikeness | 0.57639 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-(4-chlorophenyl)-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-chlorophenyl)-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
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