Molecule

ID:132626

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄O₈
Molecular Mass
358.29896
Exact Mass
358.06886741
Charge
0
InChI
InChI=1S/C18H10O6.2H2O/c19-13-9-5-1-2-6-10(9)14(20)17(13,23)18(24)15(21)11-7-3-4-8-12(11)16(18)22;;/h1-8,23-24H;2*1H2
InChIKey
QIAIXVRAKYAOGJ-UHFFFAOYSA-N
Canonic Smiles
O=C1c2ccccc2C(=O)C1(O)C1(O)C(=O)c2c(C1=O)cccc2.O.O
Isomeric Smiles
c1ccc2c(c1)C(=O)C(C2=O)(C1(C(=O)c2ccccc2C1=O)O)O.O.O
Calculated Properties
JChem
Acid pKa
9.477502
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.95825833
LogD (pH = 7.4)
0.95468825
Log P
0.95830405
Molar Refractivity
81.7648
Polarizability
31.033634
Polar Surface Area
108.74
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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