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IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C6H8O7 | — | pubchem |
| Molecular weight | 192.12 | g/mol | chembl |
| 192.12 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| Boiling point | Decomposes (NTP, 1992) | — | pubchem |
| Density | 1.54 at 68 °F (USCG, 1999) - Denser than water; will sink | — | pubchem |
| LogP (experimental) | log Kow = -1.64 | — | pubchem |
| Flash point | 100 °C | — | pubchem |
| Melting point | 307 °F (anhydrous) (NTP, 1992) | — | pubchem |
| Water solubility | greater than or equal to 100 mg/mL at 72 °F (NTP, 1992) | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | -1.25 | — | chembl |
| XLogP | -1.7 | — | pubchem |
| MolLogP (Crippen) | -1.248 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 4 | — | chembl |
| 7 | — | pubchem | |
| H-bond donors | 4 | — | chembl |
| 4 | — | pubchem | |
| Lipinski violations | 0 | — | chembl |
| 0 | — | rdkit | |
| Passes rule of 3 | N | — | chembl |
| Rotatable bonds | 5 | — | chembl |
| 5 | — | pubchem | |
| Polar surface area (TPSA) | 132.13 | Ų | chembl |
| 132 | Ų | pubchem | |
| Passes Lipinski rule | Sí | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.427 | — | rdkit |
| Passes Veber rule | Sí | — | rdkit |
| Fraction Csp³ | 0.5 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 227 | — | pubchem |
| Heavy atom count | 13 | — | pubchem |
| Molar refractivity | 37.09 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 72.23 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 0 | — | rdkit |
| Aliphatic rings | 0 | — | rdkit |
| Total rings | 0 | — | rdkit |
| Heteroatoms | 7 | — | 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 |