Molecule
ID:16013
General Information
Molecular Formula
C₈H₈O₄
Molecular Mass
168.14672
Exact Mass
168.04225874
Charge
0
InChI
InChI=1S/C8H8O4/c9-5-3-7-8(4-6(5)10)12-2-1-11-7/h3-4,9-10H,1-2H2
InChIKey
OFJMLLBLUIVEIY-UHFFFAOYSA-N
Canonic Smiles
Oc1cc2OCCOc2cc1O
Isomeric Smiles
O1CCOc2c1cc(c(c2)O)O
Calculated Properties
JChem
Acid pKa
9.675727
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.87921894
LogD (pH = 7.4)
0.8769668
Log P
0.8792477
Molar Refractivity
40.9772
Polarizability
15.917406
Polar Surface Area
58.92
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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