(E)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-phenylmethanolate
Formula:C22H23N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C22H23N3O4 |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c1ccncc1)N(CC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C22H23N3O4/c26-20(17-4-2-1-3-5-17)18-19(16-6-8-23-9-7-16)25(22(28)21(18)27)11-10-24-12-14-29-15-13-24/h1-9,19,26H,10-15H2/t19-/m0/s1 |
| InChIK | FPPYYDZEZNCMRV-IBGZPJMESA-N |
| TotalMolweight | 393.442 |
| Molweight | 393.442 |
| MonoisotopicMass | 393.168857 |
| CLogP | -3.5787 |
| CLogS | -0.843 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 310.43 |
| Relative PSA | 0.26566 |
| PolarSurfaceArea | 87 |
| Druglikeness | -1.5977 |
| 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 | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-phenylmethanolate
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