Molecule

ID:134381

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₆NaO₆
Molecular Mass
411.35931
Exact Mass
411.08445751
Charge
0
InChI
InChI=1S/C23H16O6.Na/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);
InChIKey
MQIPLTYHZCWJRA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.[Na]
Isomeric Smiles
c1ccc2c(c1)cc(c(c2Cc1c2ccccc2cc(c1O)C(=O)O)O)C(=O)O.[Na]
Calculated Properties
JChem
Acid pKa
2.3815763
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.5700003
LogD (pH = 7.4)
-0.95232564
Log P
6.0520287
Molar Refractivity
107.1698
Polarizability
42.550995
Polar Surface Area
115.06
Rotatable Bonds
4
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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