2,4-dihydroxy-5-[(E)-2-(3,5,8-trihydroxynaphthalen-2-yl)ethenoxy]carbonylbenzoic acid
PubChem CID: 5317433
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| Topological Polar Surface Area | 165.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dihydroxy-5-[(E)-2-(3,5,8-trihydroxynaphthalen-2-yl)ethenoxy]carbonylbenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H14O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVOVUUGMYUOPJR-ONEGZZNKSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.22 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.075 |
| Compound Name | 2,4-dihydroxy-5-[(E)-2-(3,5,8-trihydroxynaphthalen-2-yl)ethenoxy]carbonylbenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.064 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 398.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.813428862068966 |
| Inchi | InChI=1S/C20H14O9/c21-14-1-2-15(22)11-7-16(23)9(5-10(11)14)3-4-29-20(28)13-6-12(19(26)27)17(24)8-18(13)25/h1-8,21-25H,(H,26,27)/b4-3+ |
| Smiles | C1=CC(=C2C=C(C(=CC2=C1O)/C=C/OC(=O)C3=C(C=C(C(=C3)C(=O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients