2-[(5-Heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,5-dihydroxybenzoic acid
PubChem CID: 162919791
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,5-dihydroxybenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVACEJOWPLGVOG-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.427 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.737 |
| Compound Name | 2-[(5-Heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,5-dihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.201518483870968 |
| Inchi | InChI=1S/C24H26O7/c1-2-3-4-5-6-7-14-8-16(25)11-22-23(14)21(28)12-17(31-22)9-15-10-19(26)20(27)13-18(15)24(29)30/h8,10-13,25-27H,2-7,9H2,1H3,(H,29,30) |
| Smiles | CCCCCCCC1=C2C(=CC(=C1)O)OC(=CC2=O)CC3=CC(=C(C=C3C(=O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Altissima (Plant) Rel Props:Source_db:cmaup_ingredients