Molecule

ID:119201

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂O₈
Molecular Mass
320.25098
Exact Mass
320.05321734
Charge
0
InChI
InChI=1S/C15H10O7.H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;/h1-5,16-19,21H;1H2
InChIKey
OKXFBEYCJRMINR-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O
Isomeric Smiles
c1(c(oc2c(c1=O)c(cc(c2)O)O)c1cc(c(cc1)O)O)O.O
Calculated Properties
JChem
Acid pKa
6.440174
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
2.109415
LogD (pH = 7.4)
1.1357958
Log P
2.1562994
Molar Refractivity
76.8622
Polarizability
28.418238
Polar Surface Area
127.45
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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