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| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C6H7N | — | pubchem |
| Molecular weight | 93.13 | g/mol | chembl |
| 93.13 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| Boiling point | 363 to 367 °F at 760 mmHg (EPA, 1998) | — | pubchem |
| Density | 1.022 at 68 °F (EPA, 1998) - Denser than water; will sink | — | pubchem |
| LogP (experimental) | log Kow = 0.90 | — | pubchem |
| Flash point | 158 °F (EPA, 1998) | — | pubchem |
| Melting point | 21 °F (EPA, 1998) | — | pubchem |
| Vapor pressure | 0.67 mmHg at 77 °F (EPA, 1998) | — | pubchem |
| Water solubility | 10 to 50 mg/mL at 73 °F (NTP, 1992) | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | 1.27 | — | chembl |
| XLogP | 0.9 | — | pubchem |
| MolLogP (Crippen) | 1.269 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 1 | — | chembl |
| 1 | — | pubchem | |
| H-bond donors | 1 | — | chembl |
| 1 | — | pubchem | |
| Lipinski violations | 0 | — | chembl |
| 0 | — | rdkit | |
| Passes rule of 3 | Y | — | chembl |
| Rotatable bonds | 0 | — | chembl |
| 0 | — | pubchem | |
| Polar surface area (TPSA) | 26.02 | Ų | chembl |
| 26 | Ų | pubchem | |
| Passes Lipinski rule | Sí | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.48 | — | rdkit |
| Passes Veber rule | Sí | — | rdkit |
| Fraction Csp³ | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 46 | — | pubchem |
| Heavy atom count | 7 | — | pubchem |
| Molar refractivity | 30.85 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 42.77 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 1 | — | rdkit |
| Aliphatic rings | 0 | — | rdkit |
| Total rings | 1 | — | rdkit |
| Heteroatoms | 1 | — | rdkit |
| Amide bonds | 0 | — | rdkit |
| Stereocenters | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Rdkit class | Amina | — | rdkit |
The structural core without substituents — useful for comparing chemical families and structure-activity relationships.