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IUPAC2-(phosphonomethylamino)acetic acid
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C3H8NO5P | — | pubchem |
| Molecular weight | 169.07 | g/mol | chembl |
| 169.07 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| Density | 1.74 (NTP, 1992) - Denser than water; will sink | — | pubchem |
| LogP (experimental) | log Kow = -3.40 | — | pubchem |
| Melting point | 446 °F (decomposes) (NTP, 1992) | — | pubchem |
| Vapor pressure | 1.94e-07 mmHg at 113 °F (NTP, 1992) | — | pubchem |
| Water solubility | 5 to 10 mg/mL at 64 °F (NTP, 1992) | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | -1.20 | — | chembl |
| XLogP | -4.6 | — | pubchem |
| MolLogP (Crippen) | -1.204 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 3 | — | chembl |
| 6 | — | pubchem | |
| H-bond donors | 4 | — | chembl |
| 4 | — | pubchem | |
| Lipinski violations | 0 | — | chembl |
| 0 | — | rdkit | |
| Passes rule of 3 | N | — | chembl |
| Rotatable bonds | 4 | — | chembl |
| 4 | — | pubchem | |
| Polar surface area (TPSA) | 106.86 | Ų | chembl |
| 107 | Ų | pubchem | |
| Passes Lipinski rule | Sí | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.393 | — | rdkit |
| Passes Veber rule | Sí | — | rdkit |
| Fraction Csp³ | 0.667 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 162 | — | pubchem |
| Heavy atom count | 10 | — | pubchem |
| Molar refractivity | 32.55 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 57.03 | 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 |
|---|---|---|---|
| Rdkit class | Ácido carboxílico | — | rdkit |