Molecule
ID:25057
General Information
Molecular Formula
C₁₂H₉BrO₅
Molecular Mass
313.10086
Exact Mass
311.96333539
Charge
0
InChI
InChI=1S/C12H9BrO5/c1-5-6-4-7(13)10-11(17-3-2-16-10)9(6)18-8(5)12(14)15/h4H,2-3H2,1H3,(H,14,15)
InChIKey
RPKZMRLNUJAGPP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1oc2c(c1C)cc(c1c2OCCO1)Br
Isomeric Smiles
c12c(c(c(o1)C(=O)O)C)cc(c1c2OCCO1)Br
Calculated Properties
JChem
Acid pKa
2.9743402
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.019355092
LogD (pH = 7.4)
-0.97229975
Log P
2.5052598
Molar Refractivity
65.6542
Polarizability
26.09284
Polar Surface Area
68.9
Rotatable Bonds
1
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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