(E)-[2-(4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
Formula:C23H18N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[2-(4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[2-(4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C23H18N2O4 |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c(cc1)ccc1O)N(Cc1c[nH+]ccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H18N2O4/c26-18-10-8-16(9-11-18)20-19(21(27)17-6-2-1-3-7-17)22(28)23(29)25(20)14-15-5-4-12-24-13-15/h1-13,20,26-27H,14H2/t20-/m0/s1 |
| InChIK | CEWCRKXZBQEFTQ-FQEVSTJZSA-N |
| TotalMolweight | 386.406 |
| Molweight | 386.406 |
| MonoisotopicMass | 386.126658 |
| CLogP | -2.0432 |
| CLogS | -2.38 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 275.93 |
| Relative PSA | 0.20661 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | 0.36053 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-[2-(4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[2-(4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
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