Molecule

ID:39271

General Information
Structure
MolImage
Molecular Formula
C₄₀H₃₂N₂O₇
Molecular Mass
652.69128
Exact Mass
652.22095137
Charge
0
InChI
InChI=1S/C40H32N2O7/c43-37(21-36(38(44)45)42-40(47)49-23-34-30-17-7-3-13-26(30)27-14-4-8-18-31(27)34)32-19-9-10-20-35(32)41-39(46)48-22-33-28-15-5-1-11-24(28)25-12-2-6-16-29(25)33/h1-20,33-34,36H,21-23H2,(H,41,46)(H,42,47)(H,44,45)
InChIKey
PKBRJSWAIFTNQE-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)CC(=O)c1ccccc1NC(=O)OCC1c2ccccc2c2c1cccc2)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc(c(c1)C(=O)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.363999
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
5.0786777
LogD (pH = 7.4)
3.7888942
Log P
7.2006364
Molar Refractivity
183.9286
Polarizability
72.71277
Polar Surface Area
131.03
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
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References
Bioactivity
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