Crno 7984 : Osobine, Reference, Literatura, Spoljašnje veze Wikipedia, slobodna enciklopedija

Crno 7984

Identifikacija

CAS registarski broj

2118-39-0^Y

Jmol-3D slike

Slika 1

SMILES

[Na+].[Na+].[Na+].[Na+].Nc1cc2c(O)c(N=Nc3ccc(N=Nc4ccc(cc4)S(=O)(=O)[O-])c5ccc(cc35)S(=O)(=O)[O-])c(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]

InChI
InChI=1S/C26H19N5O13S4.4Na/c27-20-12-18-13(9-23(20)47(39,40)41)10-24(48(42,43)44)25(26(18)32)31-30-22-8-7-21(17-6-5-16(11-19(17)22)46(36,37)38)29-28-14-1-3-15(4-2-14)45(33,34)35;;;;/h1-12,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/q;4*+1/p-4/b29-28+,31-30+;;;;^Y Kod: BZJNMKDNHPKBHE-IDOXDSHBSA-J^Y

Svojstva

Molekulska formula

C₂₆H₁₅N₅Na₄O₁₃S₄

Molarna masa

825.64 g mol⁻¹

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

Infobox references

Crno 7984 je organsko jedinjenje, koje sadrži 26 atoma ugljenika i ima molekulsku masu od 825,642 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	18
Broj donora vodonika	2
Broj rotacionih veza	8
Particioni koeficijent^[1] (ALogP)	-4,3
Rastvorljivost^[2] (logS, log(mol/L))	-6,3
Polarna površina^[3] (PSA, Å²)	617,0

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