[(2S,4E,6E,11E)-12-pyridin-3-yldodeca-4,6,11-trien-2-yl] acetate
PubChem CID: 10357395
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| Topological Polar Surface Area | 39.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S,4E,6E,11E)-12-pyridin-3-yldodeca-4,6,11-trien-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C19H25NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWASYDCNCSRSLB-UFVAJUMDSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.16 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.537 |
| Compound Name | [(2S,4E,6E,11E)-12-pyridin-3-yldodeca-4,6,11-trien-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 299.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 299.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.073184981818183 |
| Inchi | InChI=1S/C19H25NO2/c1-17(22-18(2)21)12-9-7-5-3-4-6-8-10-13-19-14-11-15-20-16-19/h3,5,7,9-11,13-17H,4,6,8,12H2,1-2H3/b5-3+,9-7+,13-10+/t17-/m0/s1 |
| Smiles | C[C@@H](C/C=C/C=C/CCC/C=C/C1=CN=CC=C1)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Japonica (Plant) Rel Props:Source_db:cmaup_ingredients