Molecule

ID:132419

General Information
Structure
MolImage
Molecular Formula
C₃₉H₃₇N₅O₇
Molecular Mass
687.74038
Exact Mass
687.26929855
Charge
0
InChI
InChI=1S/C39H37N5O7/c1-46-29-17-13-27(14-18-29)39(26-9-5-3-6-10-26,28-15-19-30(47-2)20-16-28)51-32-21-34(44-25-43-36-37(40)41-24-42-38(36)44)50-33(32)22-49-35(45)23-48-31-11-7-4-8-12-31/h3-20,24-25,32-34H,21-23H2,1-2H3,(H2,40,41,42)
InChIKey
NLUGRLLZQAIJEH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC1CC(OC1COC(=O)COc1ccccc1)n1cnc2c1ncnc2N
Isomeric Smiles
COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OC1CC(OC1COC(=O)COc1ccccc1)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
18.53996
H Acceptors
10
H Donor
1
LogD (pH = 5.5)
6.1342926
LogD (pH = 7.4)
6.2507305
Log P
6.2524424
Molar Refractivity
189.5263
Polarizability
73.566536
Polar Surface Area
142.07
Rotatable Bonds
14
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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