(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
Formula:C24H25N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C24H25N3O6 |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c1cccc([N+]([O-])=O)c1)N(CCC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C24H25N3O6/c28-22(17-6-2-1-3-7-17)20-21(18-8-4-9-19(16-18)27(31)32)26(24(30)23(20)29)11-5-10-25-12-14-33-15-13-25/h1-4,6-9,16,21,28H,5,10-15H2/t21-/m1/s1 |
| InChIK | GDYXIRGRRJVDBV-OAQYLSRUSA-N |
| TotalMolweight | 451.478 |
| Molweight | 451.478 |
| MonoisotopicMass | 451.174337 |
| CLogP | -1.7302 |
| CLogS | -2.368 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 349.1 |
| Relative PSA | 0.29195 |
| PolarSurfaceArea | 119.93 |
| Druglikeness | -6.2158 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
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