Molecule
ID:59722
General Information
Molecular Formula
C₁₃H₈O₄
Molecular Mass
228.20022
Exact Mass
228.04225874
Charge
0
InChI
InChI=1S/C13H8O4/c14-7-5-9(15)12-11(6-7)17-10-4-2-1-3-8(10)13(12)16/h1-6,14-15H
InChIKey
GTHOERCJZSJGHB-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1
Isomeric Smiles
c12c(=O)c3c(oc1cc(cc2O)O)cccc3
Calculated Properties
JChem
Acid pKa
6.463227
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9376335
LogD (pH = 7.4)
2.01777
Log P
3.0025096
Molar Refractivity
60.7781
Polarizability
23.203438
Polar Surface Area
66.76
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
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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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