1,3,5-Trihydroxy-6-methoxy-9,10-dioxoanthracene-2-carbaldehyde
PubChem CID: 101665858
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5-trihydroxy-6-methoxy-9,10-dioxoanthracene-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C16H10O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPCNHJCTWPMMIZ-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -4.431 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.222 |
| Compound Name | 1,3,5-Trihydroxy-6-methoxy-9,10-dioxoanthracene-2-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 314.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5166307565217387 |
| Inchi | InChI=1S/C16H10O7/c1-23-10-3-2-6-11(16(10)22)14(20)7-4-9(18)8(5-17)15(21)12(7)13(6)19/h2-5,18,21-22H,1H3 |
| Smiles | COC1=C(C2=C(C=C1)C(=O)C3=C(C(=C(C=C3C2=O)O)C=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Knoxia Valerianoides (Plant) Rel Props:Source_db:cmaup_ingredients