(E)-(4-chlorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
Formula:C23H24N3O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(E)-(4-chlorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate is a drug-like molecule.
| MolName | (E)-(4-chlorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C23H24N3O4Cl |
| Smiles | [O-]/C(/c(cc1)ccc1Cl)=C(\C(c1cnccc1)N(CCC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H24ClN3O4/c24-18-6-4-16(5-7-18)21(28)19-20(17-3-1-8-25-15-17)27(23(30)22(19)29)10-2-9-26-11-13-31-14-12-26/h1,3-8,15,20,28H,2,9-14H2/t20-/m1/s1 |
| InChIK | MBVXHTOJQFZPNE-HXUWFJFHSA-N |
| TotalMolweight | 441.914 |
| Molweight | 441.914 |
| MonoisotopicMass | 441.145534 |
| CLogP | -2.5183 |
| CLogS | -1.849 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 339.61 |
| Relative PSA | 0.24284 |
| PolarSurfaceArea | 87 |
| Druglikeness | -1.339 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-(4-chlorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-chlorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
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