cyanomethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
Formula:C23H17N3O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
cyanomethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is a drug-like molecule.
| MolName | cyanomethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate |
| MolecularFormula | C23H17N3O4 |
| Smiles | N#CCOC(c1c(CCC/C2=C\c3cccc([N+]([O-])=O)c3)c2nc2ccccc12)=O |
| InChI | InChI=1S/C23H17N3O4/c24-11-12-30-23(27)21-18-8-1-2-10-20(18)25-22-16(6-4-9-19(21)22)13-15-5-3-7-17(14-15)26(28)29/h1-3,5,7-8,10,13-14H,4,6,9,12H2 |
| InChIK | ALUPTGDFXHVDEO-UHFFFAOYSA-N |
| TotalMolweight | 399.405 |
| Molweight | 399.405 |
| MonoisotopicMass | 399.121907 |
| CLogP | 3.3265 |
| CLogS | -5.849 |
| H Acceptors | 7 |
| TotalSurfaceArea | 305.76 |
| Relative PSA | 0.25507 |
| PolarSurfaceArea | 108.8 |
| Druglikeness | -12.3 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - cyanomethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate | 2 - cyanomethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
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