10-Chloroheptadec-16-en-4,6-diyne-8,9-diol
PubChem CID: 15730331
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-chloroheptadec-16-en-4,6-diyne-8,9-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C17H25ClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STCGGZQKYSWART-UHFFFAOYSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.521 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.457 |
| Compound Name | 10-Chloroheptadec-16-en-4,6-diyne-8,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.154 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.154 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.927695599999999 |
| Inchi | InChI=1S/C17H25ClO2/c1-3-5-7-9-11-13-15(18)17(20)16(19)14-12-10-8-6-4-2/h3,15-17,19-20H,1,4-7,9,11,13H2,2H3 |
| Smiles | CCCC#CC#CC(C(C(CCCCCC=C)Cl)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients