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IUPAC2-acetyloxybenzoic acid
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C9H8O4 | — | pubchem |
| Molecular weight | 180.16 | g/mol | chembl |
| 180.16 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| Boiling point | 284 °F a 760 mmHg (se descompone) (NTP, 1992) | — | pubchem |
| Density | 1.4 (NTP, 1992) - Más denso que el agua; se hundirá | — | pubchem |
| LogP (experimental) | log Kow = 1.19 | — | pubchem |
| Flash point | 482 °F (NTP, 1992) | — | pubchem |
| Melting point | 275 °F (NTP, 1992) | — | pubchem |
| Vapor pressure | 0 mmHg (approx) (NIOSH, 2024) | — | pubchem |
| Water solubility | menor que 1 mg/mL a 73 °F (NTP, 1992) | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | 1.31 | — | chembl |
| XLogP | 1.2 | — | pubchem |
| MolLogP (Crippen) | 1.31 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 3 | — | chembl |
| 4 | — | pubchem | |
| H-bond donors | 1 | — | chembl |
| 1 | — | pubchem | |
| Lipinski violations | 0 | — | chembl |
| 0 | — | rdkit | |
| Passes rule of 3 | N | — | chembl |
| Rotatable bonds | 2 | — | chembl |
| 3 | — | pubchem | |
| Polar surface area (TPSA) | 63.60 | Ų | chembl |
| 63.6 | Ų | pubchem | |
| Passes Lipinski rule | Sí | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.55 | — | rdkit |
| Passes Veber rule | Sí | — | rdkit |
| Fraction Csp³ | 0.111 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 212 | — | pubchem |
| Heavy atom count | 13 | — | pubchem |
| Molar refractivity | 44.71 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 74.76 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 1 | — | rdkit |
| Aliphatic rings | 0 | — | rdkit |
| Total rings | 1 | — | rdkit |
| Heteroatoms | 4 | — | rdkit |
| Amide bonds | 0 | — | rdkit |
| Stereocenters | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Maximum clinical phase | 4.0 | — | chembl |
| Property | Value | Unit | Source |
|---|---|---|---|
| Rdkit class | Ácido carboxílico | — | rdkit |
The structural core without substituents — useful for comparing chemical families and structure-activity relationships.