[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
Formula:C27H23N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is a drug-like molecule.
| MolName | [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate |
| MolecularFormula | C27H23N3O6 |
| Smiles | [O-][N+](c1cc(/C=C2/c3nc4ccccc4c(C(OCC(N(CCC4)C4=O)=O)=O)c3CCC2)ccc1)=O |
| InChI | InChI=1S/C27H23N3O6/c31-23-12-5-13-29(23)24(32)16-36-27(33)25-20-9-1-2-11-22(20)28-26-18(7-4-10-21(25)26)14-17-6-3-8-19(15-17)30(34)35/h1-3,6,8-9,11,14-15H,4-5,7,10,12-13,16H2 |
| InChIK | SBGFVNNISYERSG-UHFFFAOYSA-N |
| TotalMolweight | 485.495 |
| Molweight | 485.495 |
| MonoisotopicMass | 485.158687 |
| CLogP | 3.2496 |
| CLogS | -5.474 |
| H Acceptors | 9 |
| TotalSurfaceArea | 357.63 |
| Relative PSA | 0.26301 |
| PolarSurfaceArea | 122.39 |
| Druglikeness | -2.2615 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 9 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate | 2 - [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
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