Peniisocoumarin F
PubChem CID: 139590016
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Peniisocoumarin F, 3-[(2R)-2-chloro-3-hydroxypropyl]-5,8-dihydroxy-6-methoxyisochromen-1-one, 3-((2R)-2-chloro-3-hydroxypropyl)-5,8-dihydroxy-6-methoxyisochromen-1-one, CHEMBL4167460, CHEBI:209632 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(2R)-2-chloro-3-hydroxypropyl]-5,8-dihydroxy-6-methoxyisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C13H13ClO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YQDKBMBOGVESDO-ZCFIWIBFSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.282 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.959 |
| Compound Name | Peniisocoumarin F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.04 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.04 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.69 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3206027999999996 |
| Inchi | InChI=1S/C13H13ClO6/c1-19-10-4-9(16)11-8(12(10)17)3-7(20-13(11)18)2-6(14)5-15/h3-4,6,15-17H,2,5H2,1H3/t6-/m1/s1 |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)OC(=C2)C[C@H](CO)Cl)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients