Molecule

ID:133102

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₁N₅O₄
Molecular Mass
537.60894
Exact Mass
537.2376045
Charge
0
InChI
InChI=1S/C31H31N5O4/c32-29-26-30(34-20-33-29)36(21-35-26)31-28(39-18-24-14-8-3-9-15-24)27(38-17-23-12-6-2-7-13-23)25(40-31)19-37-16-22-10-4-1-5-11-22/h1-15,20-21,25,27-28,31H,16-19H2,(H2,32,33,34)
InChIKey
WRFWNCVDEVBPJK-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc2c1ncn2C1OC(C(C1OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
Isomeric Smiles
c1ccc(cc1)COCC1C(C(C(O1)n1cnc2c1ncnc2N)OCc1ccccc1)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
18.535524
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
4.8966928
LogD (pH = 7.4)
5.010173
Log P
5.011835
Molar Refractivity
151.287
Polarizability
58.8814
Polar Surface Area
106.54
Rotatable Bonds
11
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
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References
Bioactivity
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