Molecule

ID:111153

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/h9-10,15-18,38-39H,1-2,11-14H2,3-8H3/b27-15+,28-15-,29-16-,30-17-,31-16+,32-17-,33-18-,34-18-
InChIKey
XNCGCBXDDMJCKW-ZZUNGSQTSA-N
Canonic Smiles
COC(=O)CCc1/c/2=C/C3=N/C(=C\c4[nH]c(/C=C\5/N=C(/C=c(/c1C)\[nH]2)C(=C5C=C)C)c(c4C=C)C)/C(=C3CCC(=O)OC)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
15.543897
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
8.538982
LogD (pH = 7.4)
8.614578
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
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Molecule Details
References
Bioactivity
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