1-oxido-N-phenyl-1,2,4-benzotriazin-1-ium-3-amine
Formula:C13H10N4O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-oxido-N-phenyl-1,2,4-benzotriazin-1-ium-3-amine is a drug-like molecule.
| MolName | 1-oxido-N-phenyl-1,2,4-benzotriazin-1-ium-3-amine |
| MolecularFormula | C13H10N4O |
| Smiles | [O-][n+]1nc(Nc2ccccc2)nc2ccccc12 |
| InChI | InChI=1S/C13H10N4O/c18-17-12-9-5-4-8-11(12)15-13(16-17)14-10-6-2-1-3-7-10/h1-9H,(H,14,15,16) |
| InChIK | HBKCCWGTHWGRMZ-UHFFFAOYSA-N |
| TotalMolweight | 238.249 |
| Molweight | 238.249 |
| MonoisotopicMass | 238.085461 |
| CLogP | 2.5099 |
| CLogS | -4.733 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 178.65 |
| Relative PSA | 0.26678 |
| PolarSurfaceArea | 63.27 |
| Druglikeness | -2.4439 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-oxido-N-phenyl-1,2,4-benzotriazin-1-ium-3-amine | 2 - 1-oxido-N-phenyl-1,2,4-benzotriazin-1-ium-3-amine
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