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Serkloremin

Izvor: Wikipedija
Serkloremin
Identifikacija
CAS registarski broj54403-19-9 DaY
PubChem[1][2]162749
ChemSpider[3]142884 DaY
Jmol-3D slikeSlika 1

CN1CCC(CC1)c2oc3ccc(Cl)cc3c2

InChI=1S/C14H16ClNO/c1-16-6-4-10(5-7-16)14-9-11-8-12(15)2-3-13(11)17-14/h2-3,8-10H,4-7H2,1H3 DaY
Kod: FTKTZRKAVSDSRA-UHFFFAOYSA-N DaY


InChI=1S/C14H16ClNO/c1-16-6-4-10(5-7-16)14-9-11-8-12(15)2-3-13(11)17-14/h2-3,8-10H,4-7H2,1H3

Svojstva
Molekulska formulaC14H16ClNO
Molarna masa249.74 g mol−1



Ukoliko nije drugačije napomenuto, podaci se odnose nastandardno stanje (25 °C, 100 kPa) materijala

Infobox references

Serkloremin jeorgansko jedinjenje, koje sadrži 14atomaugljenika i imamolekulsku masu od 249,736Da.

Osobine

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OsobinaVrednost
Broj akceptora vodonika1
Broj donora vodonika0
Broj rotacionih veza1
Particioni koeficijent[4] (ALogP)3,6
Rastvorljivost[5] (logS, log(mol/L))-4,4
Polarna površina[6] (PSA,Å2)16,4

Reference

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  1. Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today 15 (23-24): 1052-7. DOI:10.1016/j.drudis.2010.10.003. PMID 20970519.  edit
  2. Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry 4: 217-241. DOI:10.1016/S1574-1400(08)00012-1. 
  3. Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846.  edit
  4. 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. 
  5. 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. 
  6. 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. 

Literatura

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Vanjske veze

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Portal Hemija
Serkloremin naWikimedijinoj ostavi
Izvor:https://sh.wikipedia.org/w/index.php?title=Serkloremin&oldid=42275430
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