Protoporfirinogen IX

Identifikacija

CAS registarski broj

7412-77-3^Y

PubChem^[1]^[2]

1039

Jmol-3D slike

Slika 1

SMILES

CC1C(CCC(=O)O)C2CC3NC(CC4=NC(=C(C)C4C=C)CC5NC(CC1N2)C(C)C5C=C)C(C)C3CCC(=O)O

InChI
InChI=1S/C34H52N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,17,19-26,28-29,31-32,35,37-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)^Y Kod: PDLRSACZRWHPNY-UHFFFAOYSA-N^Y

Svojstva

Molekulska formula

C₃₄H₅₂N₄O₄

Molarna masa

580.8 g mol⁻¹

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

Infobox references

Protoporfirinogen IX je organsko jedinjenje, koje sadrži 34 atoma ugljenika i ima molekulsku masu od 580,801 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	5
Broj rotacionih veza	8
Particioni koeficijent^[3] (ALogP)	-2,5
Rastvorljivost^[4] (logS, log(mol/L))	-7,0
Polarna površina^[5] (PSA, Å²)	123,1

↑ 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
↑ 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.
↑ 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.

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