Molecule

ID:127367

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₈
Molecular Mass
332.26168
Exact Mass
332.05321734
Charge
0
InChI
InChI=1S/C16H12O8/c1-23-7-4-8(17)12-11(5-7)24-16(15(22)14(12)21)6-2-9(18)13(20)10(19)3-6/h2-5,17-20,22H,1H3
InChIKey
BDZXSHDKBKYQKJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O
Isomeric Smiles
COc1cc(c2c(c1)oc(c(c2=O)O)c1cc(c(c(c1)O)O)O)O
Calculated Properties
JChem
Acid pKa
7.8161235
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
1.9965472
LogD (pH = 7.4)
1.8504983
Log P
1.9986281
Molar Refractivity
83.3254
Polarizability
30.974783
Polar Surface Area
136.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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