[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
Formula:C27H25N3O7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is not a drug-like molecule.
| MolName | [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate |
| MolecularFormula | C27H25N3O7S |
| Smiles | [O-][N+](c1cccc(/C=C2/c3nc4ccccc4c(C(OCC(NC(CC4)CS4(=O)=O)=O)=O)c3CCC2)c1)=O |
| InChI | InChI=1S/C27H25N3O7S/c31-24(28-19-11-12-38(35,36)16-19)15-37-27(32)25-21-8-1-2-10-23(21)29-26-18(6-4-9-22(25)26)13-17-5-3-7-20(14-17)30(33)34/h1-3,5,7-8,10,13-14,19H,4,6,9,11-12,15-16H2,(H,28,31)/t19-/m1/s1 |
| InChIK | ROXZCYKEDQRCCP-LJQANCHMSA-N |
| TotalMolweight | 535.576 |
| Molweight | 535.576 |
| MonoisotopicMass | 535.141322 |
| CLogP | 2.122 |
| CLogS | -5.712 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 382.12 |
| Relative PSA | 0.30752 |
| PolarSurfaceArea | 156.63 |
| Druglikeness | -7.0246 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 11 |
| Symmetricatoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate | 2 - [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
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