Showing Metabocard for orotate (BASm0001779)
| Common Name | Orotate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C5H3N2O4 |
| Average Mass | 155.09000 |
| Monoisotopic Mass | 155.00983 |
| IUPAC Name | 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| Traditional Name | Orotic acid |
| CAS Registry Number | Not Available |
| SMILES | O=C([O-])c1cc(=O)[nH]c(=O)[nH]1 |
| InChI Identifier | InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1 |
| InChI Key | PXQPEWDEAKTCGB-UHFFFAOYSA-M |
| CHEBI ID | CHEBI:30839 |
| MiMeDB ID | MMDBc0054616 |
| State | Expected Solid |
| Water Solubility | 4.51e+00 g/l |
| logP | -0.89 |
| logS | -1.54 |
| pKa (Strongest Acidic) | 2.83 |
| pKa (Strongest Basic) | -6.03 |
| Hydrogen Acceptor Count | 4 |
| Hydrogen Donor Count | 3 |
| Polar Surface Area | 95.5 Ų |
| Rotatable Bond Count | 1 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 33.27 m³·mol⁻¹ |
| Polarizability | 12.46 |