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Stefolidin

Izvor: Wikipedija
Stefolidin
Identifikacija
CAS registarski broj16562-13-3 DaY
PubChem[1][2]5290
ChEMBL[3]CHEMBL487387 DaY
Jmol-3D slikeSlika 1

COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(O)c4OC

InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3 DaY
Kod: JKPISQIIWUONPB-UHFFFAOYSA-N DaY

Svojstva
Molekulska formulaC19H21NO4
Molarna masa327.37 g mol−1



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

Infobox references

Stefolidin jeorgansko jedinjenje, koje sadrži 19atomaugljenika i imamolekulsku masu od 327,374Da.

Osobine

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OsobinaVrednost
Broj akceptora vodonika5
Broj donora vodonika2
Broj rotacionih veza2
Particioni koeficijent[4] (ALogP)3,1
Rastvorljivost[5] (logS, log(mol/L))-3,1
Polarna površina[6] (PSA,Å2)62,2

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. Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP. (2012). „ChEMBL: a large-scale bioactivity database for drug discovery”. Nucleic Acids Res 40 (Database issue): D1100-7. DOI:10.1093/nar/gkr777. PMID 21948594.  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
Stefolidin naWikimedijinoj ostavi
Izvor:https://sh.wikipedia.org/w/index.php?title=Stefolidin&oldid=42280177
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