Molecule

ID:104565

General Information
Structure
MolImage
Molecular Formula
C₃₆H₃₈N₄O₄
Molecular Mass
590.71132
Exact Mass
590.28930572
Charge
0
InChI
InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3/b27-15-,28-15-,29-16+,30-17-,31-16-,32-17+,33-18-,34-18-
InChIKey
WASRLAPXOHTNAX-JHUAAIJISA-N
Canonic Smiles
COC(=O)CCC1=C(C)/C/2=C/c3[nH]c(c(c3C)C=C)/C=C\3/N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(CCC(=O)OC)c4C)C(=C3C)C=C
Isomeric Smiles
COC(=O)CCc1c(C)/c/2=C/C3=N/C(=C/c4c(C=C)c(C)c([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4C)CCC(=O)OC)/C(=C3C=C)C
Calculated Properties
JChem
Acid pKa
15.538519
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
8.53852
LogD (pH = 7.4)
8.614572
Log P
8.615591
Molar Refractivity
173.3494
Polarizability
71.29645
Polar Surface Area
109.96
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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