(1E)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-chloroanilino)ethanimidoyl cyanide
Formula:C15H19N5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(1E)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-chloroanilino)ethanimidoyl cyanide is a drug-like molecule.
| MolName | (1E)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-chloroanilino)ethanimidoyl cyanide |
| MolecularFormula | C15H19N5Cl |
| Smiles | NC(/C(/C#N)=N/Nc(cc1)ccc1Cl)=[N+]1CCCCCC1 |
| InChI | InChI=1S/C15H18ClN5/c16-12-5-7-13(8-6-12)19-20-14(11-17)15(18)21-9-3-1-2-4-10-21/h5-8H,1-4,9-10H2,(H2,18,19)/p+1 |
| InChIK | CPORBSDSLZMWJS-UHFFFAOYSA-O |
| TotalMolweight | 304.804 |
| Molweight | 304.804 |
| MonoisotopicMass | 304.132897 |
| CLogP | 2.8129 |
| CLogS | -3.232 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 235.41 |
| Relative PSA | 0.19795 |
| PolarSurfaceArea | 77.21 |
| Druglikeness | -8.8383 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.61905 |
| 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 | 5 |
| StereoCon |
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