Molecule

ID:132056

General Information
Structure
MolImage
Molecular Formula
C₃₆H₄₀Cl₂N₄O₈
Molecular Mass
727.6308
Exact Mass
726.22231962
Charge
0
InChI
InChI=1S/C36H38N4O8.2ClH/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;;/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);2*1H/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-;;
InChIKey
XROPZSRTTZKNQB-ARSPAUKVSA-N
Canonic Smiles
OC(=O)CCC1=C(C)/C/2=C/c3[nH]c(c(c3CCC(=O)O)C)/C=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(C)c4CCC(=O)O)C(=C3CCC(=O)O)C.Cl.Cl
Isomeric Smiles
Cc1c2/C=C/3\N=C(/C=c\4/c(c(/c(=C/C5=N/C(=C\c(c1CCC(=O)O)[nH]2)/C(=C5CCC(=O)O)C)/[nH]4)C)CCC(=O)O)C(=C3CCC(=O)O)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
3.556046
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
1.923932
LogD (pH = 7.4)
-4.9299426
Log P
5.003864
Molar Refractivity
176.2558
Polarizability
71.99323
Polar Surface Area
206.56
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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