Heptane-1,3,4,5,7-pentol
PubChem CID: 5315346
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL15484277 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptane-1,3,4,5,7-pentol |
| Prediction Hob | 1.0 |
| Xlogp | -2.3 |
| Molecular Formula | C7H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVXBFESIOXBWNM-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.115 |
| Rotatable Bond Count | 6.0 |
| Logd | -2.257 |
| Compound Name | Heptane-1,3,4,5,7-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 180.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.8751599999999998 |
| Inchi | InChI=1S/C7H16O5/c8-3-1-5(10)7(12)6(11)2-4-9/h5-12H,1-4H2 |
| Smiles | C(CO)C(C(C(CCO)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients