2-[(E)-[1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]guanidine
Formula:C14H15N6O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-[1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]guanidine is a drug-like molecule.
| MolName | 2-[(E)-[1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]guanidine |
| MolecularFormula | C14H15N6O2 |
| Smiles | NC(N)=N/N=C(/C[n+]1ccccc1)\c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C14H15N6O2/c15-14(16)18-17-13(10-19-8-2-1-3-9-19)11-4-6-12(7-5-11)20(21)22/h1-9H,10H2,(H4,15,16,18)/q+1 |
| InChIK | LYIQDPDGSMFRRQ-UHFFFAOYSA-N |
| TotalMolweight | 299.313 |
| Molweight | 299.313 |
| MonoisotopicMass | 299.125649 |
| CLogP | -3.713 |
| CLogS | -3.315 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 230.73 |
| Relative PSA | 0.37594 |
| PolarSurfaceArea | 126.46 |
| Druglikeness | -4.8628 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; dimethylene-hydrazine |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-[1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]guanidine | 2 - 2-[(E)-[1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]guanidine
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