Molecule

ID:104121

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₄O₉
Molecular Mass
422.34116
Exact Mass
422.06378203
Charge
0
InChI
InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
InChIKey
GIXWDMTZECRIJT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=CC(=C(c2ccc(c(c2)C(=O)O)O)c2ccc(c(c2)C(=O)O)O)C=CC1=O
Isomeric Smiles
OC(=O)c1c(O)ccc(c1)/C(=C\1/C=CC(=O)C(=C1)C(=O)O)/c1cc(C(=O)O)c(O)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
-6.44
LogD (pH = 5.5)
-4.06
Log P
4.05
Rotatable Bonds
5
H Donor
5
H Acceptors
9
Lipinski's Rule of Five
true
Acid pKa
2.25
Polar Surface Area
169.43
Polarizability
40.16
Molar Refractivity
118.63
LOG S
-4.56
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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