(1E)-2-amino-N-(3-nitroanilino)-2-piperidin-1-ium-1-ylideneethanimidoyl cyanide
Formula:C14H17N6O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1E)-2-amino-N-(3-nitroanilino)-2-piperidin-1-ium-1-ylideneethanimidoyl cyanide is a drug-like molecule.
| MolName | (1E)-2-amino-N-(3-nitroanilino)-2-piperidin-1-ium-1-ylideneethanimidoyl cyanide |
| MolecularFormula | C14H17N6O2 |
| Smiles | NC(/C(/C#N)=N/Nc1cccc([N+]([O-])=O)c1)=[N+]1CCCCC1 |
| InChI | InChI=1S/C14H16N6O2/c15-10-13(14(16)19-7-2-1-3-8-19)18-17-11-5-4-6-12(9-11)20(21)22/h4-6,9H,1-3,7-8H2,(H2,16,17)/p+1 |
| InChIK | JUZVXYGWHURBQG-UHFFFAOYSA-O |
| TotalMolweight | 301.329 |
| Molweight | 301.329 |
| MonoisotopicMass | 301.141299 |
| CLogP | 0.9433 |
| CLogS | -2.686 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 229.9 |
| Relative PSA | 0.33502 |
| PolarSurfaceArea | 123.03 |
| Druglikeness | -11.433 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium; aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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