(1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid
PubChem CID: 163024467
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGWZPKSIDOPHHL-CQSZACIVSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.624 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.687 |
| Compound Name | (1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.223083896551724 |
| Inchi | InChI=1S/C21H14O8/c1-2-7-3-12(23)15-9(14(7)21(28)29)6-11-17(19(15)26)20(27)16-10(18(11)25)4-8(22)5-13(16)24/h3-6,14,22,24,26H,2H2,1H3,(H,28,29)/t14-/m1/s1 |
| Smiles | CCC1=CC(=O)C2=C(C3=C(C=C2[C@@H]1C(=O)O)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rosa Henryi (Plant) Rel Props:Source_db:cmaup_ingredients