(2R,7S)-nona-3,5-diyne-1,2,7-triol
PubChem CID: 162909624
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,7S)-nona-3,5-diyne-1,2,7-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C9H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HIJVMLFHDZCRLU-DTWKUNHWSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -0.521 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.486 |
| Compound Name | (2R,7S)-nona-3,5-diyne-1,2,7-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4924904000000001 |
| Inchi | InChI=1S/C9H12O3/c1-2-8(11)5-3-4-6-9(12)7-10/h8-12H,2,7H2,1H3/t8-,9+/m0/s1 |
| Smiles | CC[C@@H](C#CC#C[C@H](CO)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:cmaup_ingredients