Heptanitrokuban

Heptanitrokuban
Identifikacija
CAS registarski broj	99393-62-1^Y
PubChem[1][2]	11732527
ChemSpider[3]	9907240^Y
Jmol-3D slike	Slika 1
SMILES [O-][N+](=O)C12C3C4([N+](=O)[O-])C5([N+](=O)[O-])C3([N+](=O)[O-])C1([N+](=O)[O-])C5([N+](=O)[O-])C24[N+](=O)[O-]
InChI InChI=1S/C8HN7O14/c16-9(17)2-1-3(10(18)19)5(2,12(22)23)8(15(28)29)6(2,13(24)25)4(1,11(20)21)7(3,8)14(26)27/h1H^Y Kod: GUPWSTKEIMSQHI-UHFFFAOYSA-N^Y InChI=1/C8HN7O14/c16-9(17)2-1-3(10(18)19)5(2,12(22)23)8(15(28)29)6(2,13(24)25)4(1,11(20)21)7(3,8)14(26)27/h1H
Svojstva
Molekulska formula	C8HN7O14
Molarna masa	419.13 g mol^−1
Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala
Infobox references

Heptanitrokuban je organsko jedinjenje, koje sadrži 8 atoma ugljenika i ima molekulsku masu od 419,132 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	14
Broj donora vodonika	0
Broj rotacionih veza	7
Particioni koeficijent[4] (ALogP)	-0,7
Rastvorljivost[5] (logS, log(mol/L))	-10,9
Polarna površina[6] (PSA, Å^2)	320,7

Reference

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

• 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. 
• Katritzky A.R., Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry. Academic Press. ISBN 0080429882. 

Vanjske veze

Portal Hemija

• Heptanitrocubane