Molecule

ID:8901

General Information
Structure
Molecular Formula
C₁₅H₈O₅
Molecular Mass
268.22102
Exact Mass
268.03717336
Charge
0
InChI
InChI=1S/C15H8O5/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)13/h1-6H,(H,17,18)(H,19,20)
InChIKey
XMIFYVJZYNTBTI-UHFFFAOYSA-N
Canonic Smiles
O=C1c2cc(ccc2c2c1cc(cc2)C(=O)O)C(=O)O
Isomeric Smiles
c12c3c(C(=O)c1cc(cc2)C(=O)O)cc(cc3)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5836644
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8002056
LogD (pH = 7.4)
-4.0059566
Log P
2.421744
Molar Refractivity
70.2241
Polarizability
27.264511
Polar Surface Area
91.67
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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