(1E)-2-amino-N-anilino-2-morpholin-4-ium-4-ylideneethanimidoyl cyanide
Formula:C13H16N5O
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(1E)-2-amino-N-anilino-2-morpholin-4-ium-4-ylideneethanimidoyl cyanide is a drug-like molecule.
| MolName | (1E)-2-amino-N-anilino-2-morpholin-4-ium-4-ylideneethanimidoyl cyanide |
| MolecularFormula | C13H16N5O |
| Smiles | NC(/C(/C#N)=N/Nc1ccccc1)=[N+]1CCOCC1 |
| InChI | InChI=1S/C13H15N5O/c14-10-12(13(15)18-6-8-19-9-7-18)17-16-11-4-2-1-3-5-11/h1-5H,6-9H2,(H2,15,16)/p+1 |
| InChIK | SNUVSBDRCGKRTM-UHFFFAOYSA-O |
| TotalMolweight | 258.304 |
| Molweight | 258.304 |
| MonoisotopicMass | 258.135485 |
| CLogP | 0.7009 |
| CLogS | -1.337 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 202.47 |
| Relative PSA | 0.27955 |
| PolarSurfaceArea | 86.44 |
| Druglikeness | -5.4339 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| 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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