5,6,7,8-tetrahydroxy-2-[(1R)-1-hydroxyethyl]naphthalene-1,4-dione
PubChem CID: 162879446
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5,6,7,8-tetrahydroxy-2-[(1R)-1-hydroxyethyl]naphthalene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C12H10O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDYVAXGARMJJHX-GSVOUGTGSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -2.313 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.502 |
| Compound Name | 5,6,7,8-tetrahydroxy-2-[(1R)-1-hydroxyethyl]naphthalene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 266.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0739552105263157 |
| Inchi | InChI=1S/C12H10O7/c1-3(13)4-2-5(14)6-7(8(4)15)10(17)12(19)11(18)9(6)16/h2-3,13,16-19H,1H3/t3-/m1/s1 |
| Smiles | C[C@H](C1=CC(=O)C2=C(C1=O)C(=C(C(=C2O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Setaria Italica (Plant) Rel Props:Source_db:cmaup_ingredients