Simonelit
| Simonelit | |||
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| Identifikacija | |||
| CAS registarski broj | 27530-79-6 
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| Jmol-3D slike | Slika 1 | ||
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| Svojstva | |||
| Molekulska formula | C19H24 | ||
| Molarna masa | 252.39 g mol−1 | ||
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| Infobox references | |||
Simonelit je organsko jedinjenje, koje sadrži 19 atoma ugljenika i ima molekulsku masu od 252,394 Da.
| Osobina | Vrednost |
|---|---|
| Broj akceptora vodonika | 0 |
| Broj donora vodonika | 0 |
| Broj rotacionih veza | 1 |
| Particioni koeficijent[1] (ALogP) | 5,9 |
| Rastvorljivost[2] (logS, log(mol/L)) | -7,5 |
| Polarna površina[3] (PSA, Å2) | 0,0 |
- ↑ Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o.
- ↑ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573.
- ↑ Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286.
- Clayden Jonathan, Nick Greeves, Stuart Warren, Peter Wothers (2001). Organic chemistry. Oxford, Oxfordshire: Oxford University Press. ISBN 0-19-850346-6.
- Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th izd.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
