[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
Formula:C28H23N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is not a drug-like molecule.
| MolName | [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate |
| MolecularFormula | C28H23N3O5S |
| Smiles | [O-][N+](c1cccc(/C=C2/c3nc4ccccc4c(C(OCC(NCc4cccs4)=O)=O)c3CCC2)c1)=O |
| InChI | InChI=1S/C28H23N3O5S/c32-25(29-16-21-9-5-13-37-21)17-36-28(33)26-22-10-1-2-12-24(22)30-27-19(7-4-11-23(26)27)14-18-6-3-8-20(15-18)31(34)35/h1-3,5-6,8-10,12-15H,4,7,11,16-17H2,(H,29,32) |
| InChIK | RDBPJYXIQAUVRI-UHFFFAOYSA-N |
| TotalMolweight | 513.573 |
| Molweight | 513.573 |
| MonoisotopicMass | 513.135842 |
| CLogP | 4.043 |
| CLogS | -6.501 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 382.72 |
| Relative PSA | 0.28556 |
| PolarSurfaceArea | 142.35 |
| Druglikeness | -3.0974 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate | 2 - [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
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