(E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-phenylmethanolate
Formula:C22H17N3O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C22H17N3O3 |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c1cnccc1)N(Cc1c[nH+]ccc1)C1=O)/C1=O |
| InChI | InChI=1S/C22H17N3O3/c26-20(16-7-2-1-3-8-16)18-19(17-9-5-11-24-13-17)25(22(28)21(18)27)14-15-6-4-10-23-12-15/h1-13,19,26H,14H2/t19-/m0/s1 |
| InChIK | VGWZGSIUMOVZCO-IBGZPJMESA-N |
| TotalMolweight | 371.395 |
| Molweight | 371.395 |
| MonoisotopicMass | 371.126992 |
| CLogP | -2.6984 |
| CLogS | -1.881 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 268.34 |
| Relative PSA | 0.20452 |
| PolarSurfaceArea | 87.47 |
| Druglikeness | 0.36413 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
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1 - (E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-phenylmethanolate
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