(E)-[1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate
Formula:C21H16N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C21H16N2O4 |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c1c[nH+]ccc1)N(Cc1ccco1)C1=O)/C1=O |
| InChI | InChI=1S/C21H16N2O4/c24-19(14-6-2-1-3-7-14)17-18(15-8-4-10-22-12-15)23(21(26)20(17)25)13-16-9-5-11-27-16/h1-12,18,24H,13H2/t18-/m0/s1 |
| InChIK | SMTGSSFQAGDNEB-SFHVURJKSA-N |
| TotalMolweight | 360.368 |
| Molweight | 360.368 |
| MonoisotopicMass | 360.111008 |
| CLogP | -2.5088 |
| CLogS | -2.358 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 259.27 |
| Relative PSA | 0.22378 |
| PolarSurfaceArea | 87.72 |
| Druglikeness | 0.22637 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-[1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate
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