(1E)-2-amino-N-(4-fluoroanilino)-2-piperidin-1-ium-1-ylideneethanimidoyl cyanide
Formula:C14H17N5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1E)-2-amino-N-(4-fluoroanilino)-2-piperidin-1-ium-1-ylideneethanimidoyl cyanide is a drug-like molecule.
| MolName | (1E)-2-amino-N-(4-fluoroanilino)-2-piperidin-1-ium-1-ylideneethanimidoyl cyanide |
| MolecularFormula | C14H17N5F |
| Smiles | NC(/C(/C#N)=N/Nc(cc1)ccc1F)=[N+]1CCCCC1 |
| InChI | InChI=1S/C14H16FN5/c15-11-4-6-12(7-5-11)18-19-13(10-16)14(17)20-8-2-1-3-9-20/h4-7H,1-3,8-9H2,(H2,17,18)/p+1 |
| InChIK | AMADBZHAAGIXEU-UHFFFAOYSA-O |
| TotalMolweight | 274.322 |
| Molweight | 274.322 |
| MonoisotopicMass | 274.146798 |
| CLogP | 1.9657 |
| CLogS | -2.54 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 212.58 |
| Relative PSA | 0.21921 |
| PolarSurfaceArea | 77.21 |
| Druglikeness | -7.9275 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| StereoCon |
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