(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
Formula:C23H18N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C23H18N2O3 |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c1ccccc1)N(Cc1c[nH+]ccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H18N2O3/c26-21(18-11-5-2-6-12-18)19-20(17-9-3-1-4-10-17)25(23(28)22(19)27)15-16-8-7-13-24-14-16/h1-14,20,26H,15H2/t20-/m0/s1 |
| InChIK | TUFCJRJHWYSTKJ-FQEVSTJZSA-N |
| TotalMolweight | 370.407 |
| Molweight | 370.407 |
| MonoisotopicMass | 370.131743 |
| CLogP | -1.6975 |
| CLogS | -2.676 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 269.58 |
| Relative PSA | 0.16288 |
| PolarSurfaceArea | 74.58 |
| Druglikeness | 0.36413 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
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