(1E)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(3-fluoroanilino)ethanimidoyl cyanide
Formula:C15H19N5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1E)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(3-fluoroanilino)ethanimidoyl cyanide is a drug-like molecule.
| MolName | (1E)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(3-fluoroanilino)ethanimidoyl cyanide |
| MolecularFormula | C15H19N5F |
| Smiles | NC(/C(/C#N)=N/Nc1cccc(F)c1)=[N+]1CCCCCC1 |
| InChI | InChI=1S/C15H18FN5/c16-12-6-5-7-13(10-12)19-20-14(11-17)15(18)21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9H2,(H2,18,19)/p+1 |
| InChIK | DBPIMPPHDUOMPG-UHFFFAOYSA-O |
| TotalMolweight | 288.349 |
| Molweight | 288.349 |
| MonoisotopicMass | 288.162448 |
| CLogP | 2.3077 |
| CLogS | -2.81 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 226.34 |
| Relative PSA | 0.20588 |
| PolarSurfaceArea | 77.21 |
| Druglikeness | -10.258 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| StereoCon |
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1 - (1E)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(3-fluoroanilino)ethanimidoyl cyanide | 2 - (1E)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(3-fluoroanilino)ethanimidoyl cyanide
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