(2S)-3,4-dioxopyran-2,6-dicarboxylic acid
PubChem CID: 163083688
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3,4-dioxopyran-2,6-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C7H4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMVOMZPEOOFBGQ-YFKPBYRVSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -1.548 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.379 |
| Compound Name | (2S)-3,4-dioxopyran-2,6-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 199.996 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 199.996 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 200.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7533323999999998 |
| Inchi | InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,5H,(H,10,11)(H,12,13)/t5-/m0/s1 |
| Smiles | C1=C(O[C@@H](C(=O)C1=O)C(=O)O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients