(E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
Formula:C23H23N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C23H23N3O6 |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c1cccc([N+]([O-])=O)c1)N(CC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H23N3O6/c27-21(16-5-2-1-3-6-16)19-20(17-7-4-8-18(15-17)26(30)31)25(23(29)22(19)28)10-9-24-11-13-32-14-12-24/h1-8,15,20,27H,9-14H2/t20-/m1/s1 |
| InChIK | KQHUKPXKCHZRFF-HXUWFJFHSA-N |
| TotalMolweight | 437.451 |
| Molweight | 437.451 |
| MonoisotopicMass | 437.158687 |
| CLogP | -2.1846 |
| CLogS | -2.098 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 335.34 |
| Relative PSA | 0.30393 |
| PolarSurfaceArea | 119.93 |
| Druglikeness | -6.4177 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
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