Searching compound
The first query may take a few seconds
Querying local database…
Resolving name in PubChem
Computing descriptors with RDKit
Retrieving bioactivity from ChEMBL
Rendering 2D structure
0 / 5 steps~5.3 s remaining
The first query may take a few seconds
IUPAC2-[4-(2-methylpropyl)phenyl]propanoic acid
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C13H18O2 | — | pubchem |
| Molecular weight | 206.28 | g/mol | chembl |
| 206.28 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| LogP (experimental) | log Kow= 3.97 | — | pubchem |
| Melting point | 75-77.5 ºC | — | pubchem |
| Vapor pressure | 4.74X10-5 mm Hg @ 25 °C | — | pubchem |
| Water solubility | Soluble easily in most organic solvents | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | 3.07 | — | chembl |
| XLogP | 3.5 | — | pubchem |
| MolLogP (Crippen) | 3.073 | — | 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 | N | — | chembl |
| Rotatable bonds | 4 | — | chembl |
| 4 | — | 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) | 0.822 | — | rdkit |
| Passes Veber rule | Sí | — | rdkit |
| Fraction Csp³ | 0.462 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 203 | — | pubchem |
| Heavy atom count | 15 | — | pubchem |
| Molar refractivity | 61.03 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 90.94 | 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 | 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.