Molecule

ID:77615

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂O₆
Molecular Mass
288.25218
Exact Mass
288.0633881
Charge
0
InChI
InChI=1S/C15H10O5.H2O/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12;/h1-7,17-19H;1H2
InChIKey
NPXBMGZSFXMEQA-UHFFFAOYSA-N
Canonic Smiles
Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccccc1.O
Isomeric Smiles
o1c2cc(c(c(c2c(=O)cc1c1ccccc1)O)O)O.O
Calculated Properties
JChem
Acid pKa
6.8081694
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.6860042
LogD (pH = 7.4)
2.0260797
Log P
2.7066891
Molar Refractivity
72.9139
Polarizability
27.111025
Polar Surface Area
86.99
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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