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
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C6H6 | — | pubchem |
| Molecular weight | 78.11 | g/mol | chembl |
| 78.11 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| Boiling point | 176.2 °F at 760 mmHg (NTP, 1992) | — | pubchem |
| Density | 0.879 at 68 °F (USCG, 1999) - Less dense than water; will float | — | pubchem |
| LogP (experimental) | log Kow = 2.13 | — | pubchem |
| Flash point | 12 °F (NTP, 1992) | — | pubchem |
| Melting point | 41.9 °F (NTP, 1992) | — | pubchem |
| Vapor pressure | 60 mmHg at 59 °F ; 76 mmHg at 68 °F (NTP, 1992) | — | pubchem |
| Water solubility | 1 to 5 mg/mL at 64 °F (NTP, 1992) | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | 1.69 | — | chembl |
| XLogP | 2.1 | — | pubchem |
| MolLogP (Crippen) | 1.687 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 0 | — | chembl |
| 0 | — | pubchem | |
| H-bond donors | 0 | — | chembl |
| 0 | — | pubchem | |
| Lipinski violations | 0 | — | chembl |
| 0 | — | rdkit | |
| Passes rule of 3 | Y | — | chembl |
| Rotatable bonds | 0 | — | chembl |
| 0 | — | pubchem | |
| Polar surface area (TPSA) | 0.00 | Ų | chembl |
| 0 | Ų | pubchem | |
| Passes Lipinski rule | Sí | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.443 | — | rdkit |
| Passes Veber rule | Sí | — | rdkit |
| Fraction Csp³ | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 15 | — | pubchem |
| Heavy atom count | 6 | — | pubchem |
| Molar refractivity | 26.44 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 37.43 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 1 | — | rdkit |
| Aliphatic rings | 0 | — | rdkit |
| Total rings | 1 | — | rdkit |
| Heteroatoms | 0 | — | rdkit |
| Amide bonds | 0 | — | rdkit |
| Stereocenters | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Rdkit class | Aromático | — | rdkit |
The structural core without substituents — useful for comparing chemical families and structure-activity relationships.