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IUPACN-(4-hydroxyphenyl)acetamide
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C8H9NO2 | — | pubchem |
| Molecular weight | 151.16 | g/mol | chembl |
| 151.16 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| Boiling point | >500 | — | pubchem |
| Density | 1.293 at 70 °F (NTP, 1992) - Denser than water; will sink | — | pubchem |
| LogP (experimental) | log Kow = 0.46 | — | pubchem |
| Melting point | 336 to 342 °F (NTP, 1992) | — | pubchem |
| Vapor pressure | 0.000007 [mmHg] | — | pubchem |
| Water solubility | 1 to 5 mg/mL at 72 °F (NTP, 1992) | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | 1.35 | — | chembl |
| XLogP | 0.5 | — | pubchem |
| MolLogP (Crippen) | 1.351 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 2 | — | chembl |
| 2 | — | pubchem | |
| H-bond donors | 2 | — | chembl |
| 2 | — | pubchem | |
| Lipinski violations | 0 | — | chembl |
| 0 | — | rdkit | |
| Passes rule of 3 | Y | — | chembl |
| Rotatable bonds | 1 | — | chembl |
| 1 | — | pubchem | |
| Polar surface area (TPSA) | 49.33 | Ų | chembl |
| 49.3 | Ų | pubchem | |
| Passes Lipinski rule | Sí | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.595 | — | rdkit |
| Passes Veber rule | Sí | — | rdkit |
| Fraction Csp³ | 0.125 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 139 | — | pubchem |
| Heavy atom count | 11 | — | pubchem |
| Molar refractivity | 42.41 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 64.67 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 1 | — | rdkit |
| Aliphatic rings | 0 | — | rdkit |
| Total rings | 1 | — | rdkit |
| Heteroatoms | 3 | — | rdkit |
| Amide bonds | 1 | — | rdkit |
| Stereocenters | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Maximum clinical phase | 4.0 | — | chembl |
| Property | Value | Unit | Source |
|---|---|---|---|
| Rdkit class | Amida | — | rdkit |
The structural core without substituents — useful for comparing chemical families and structure-activity relationships.