Peniisocoumarin J
PubChem CID: 139590010
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Peniisocoumarin J, 3-[(2R)-3,3-dichloro-2-hydroxypropyl]-5,8-dihydroxy-6-methoxyisochromen-1-one, 3-((2R)-3,3-dichloro-2-hydroxypropyl)-5,8-dihydroxy-6-methoxyisochromen-1-one, CHEMBL4161831, CHEBI:209594 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(2R)-3,3-dichloro-2-hydroxypropyl]-5,8-dihydroxy-6-methoxyisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C13H12Cl2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WABUZBLXDQDBFA-MRVPVSSYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.749 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.7 |
| Compound Name | Peniisocoumarin J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.001 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.001 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 335.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.989042752380953 |
| Inchi | InChI=1S/C13H12Cl2O6/c1-20-9-4-7(16)10-6(11(9)18)2-5(21-13(10)19)3-8(17)12(14)15/h2,4,8,12,16-18H,3H2,1H3/t8-/m1/s1 |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)OC(=C2)C[C@H](C(Cl)Cl)O)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