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IUPACbenzoic acid
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C7H6O2 | — | pubchem |
| Molecular weight | 122.12 | g/mol | chembl |
| 122.12 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| Boiling point | 480 °F a 760 mmHg (NTP, 1992) | — | pubchem |
| Density | 1.316 a 82.4 °F (USCG, 1999) - Más denso que el agua; se hundirá | — | pubchem |
| LogP (experimental) | log Kow = 1.87 | — | pubchem |
| Flash point | 250 °F (NTP, 1992) | — | pubchem |
| Melting point | 252.3 °F (NTP, 1992) | — | pubchem |
| Vapor pressure | 1 mmHg a 205 °F (NTP, 1992) | — | pubchem |
| Water solubility | menor que 1 mg/mL a 68 °F (NTP, 1992) | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | 1.38 | — | chembl |
| XLogP | 1.9 | — | pubchem |
| MolLogP (Crippen) | 1.385 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 1 | — | chembl |
| 2 | — | pubchem | |
| H-bond donors | 1 | — | chembl |
| 1 | — | pubchem | |
| Lipinski violations | 0 | — | chembl |
| 0 | — | rdkit | |
| Passes rule of 3 | Y | — | chembl |
| Rotatable bonds | 1 | — | chembl |
| 1 | — | pubchem | |
| Polar surface area (TPSA) | 37.30 | Ų | chembl |
| 37.3 | Ų | pubchem | |
| Passes Lipinski rule | Sí | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.611 | — | rdkit |
| Passes Veber rule | Sí | — | rdkit |
| Fraction Csp³ | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 103 | — | pubchem |
| Heavy atom count | 9 | — | pubchem |
| Molar refractivity | 33.4 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 52.75 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 1 | — | rdkit |
| Aliphatic rings | 0 | — | rdkit |
| Total rings | 1 | — | rdkit |
| Heteroatoms | 2 | — | rdkit |
| Amide bonds | 0 | — | rdkit |
| Stereocenters | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Maximum clinical phase | -1.0 | — | chembl |
| Property | Value | Unit | Source |
|---|---|---|---|
| Rdkit class | Ácido carboxílico | — | rdkit |
The structural core without substituents — useful for comparing chemical families and structure-activity relationships.