(E)-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
Formula:C21H19N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C21H19N3O4 |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c1ccco1)N(CCC[n+]1c[nH]cc1)C1=O)/C1=O |
| InChI | InChI=1S/C21H19N3O4/c25-19(15-6-2-1-3-7-15)17-18(16-8-4-13-28-16)24(21(27)20(17)26)11-5-10-23-12-9-22-14-23/h1-4,6-9,12-14,18H,5,10-11H2,(H,25,26)/t18-/m1/s1 |
| InChIK | DSHUIBDUNBEGDD-GOSISDBHSA-N |
| TotalMolweight | 377.399 |
| Molweight | 377.399 |
| MonoisotopicMass | 377.137557 |
| CLogP | -4.9125 |
| CLogS | -1.515 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 285.87 |
| Relative PSA | 0.26155 |
| PolarSurfaceArea | 93.25 |
| Druglikeness | 0.5119 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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)-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
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