(E)-(4-chlorophenyl)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
Formula:C22H16N3O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-(4-chlorophenyl)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate is a drug-like molecule.
| MolName | (E)-(4-chlorophenyl)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C22H16N3O3Cl |
| Smiles | [O-]/C(/c(cc1)ccc1Cl)=C(\C(c1ccncc1)N(Cc1c[nH+]ccc1)C1=O)/C1=O |
| InChI | InChI=1S/C22H16ClN3O3/c23-17-5-3-16(4-6-17)20(27)18-19(15-7-10-24-11-8-15)26(22(29)21(18)28)13-14-2-1-9-25-12-14/h1-12,19,27H,13H2/t19-/m1/s1 |
| InChIK | VLGMXOCDCJMBAZ-LJQANCHMSA-N |
| TotalMolweight | 405.84 |
| Molweight | 405.84 |
| MonoisotopicMass | 405.088019 |
| CLogP | -2.0924 |
| CLogS | -2.617 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 283.76 |
| Relative PSA | 0.1934 |
| PolarSurfaceArea | 87.47 |
| Druglikeness | 0.40363 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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 | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-(4-chlorophenyl)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-chlorophenyl)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
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