Molecule
ID:43268
General Information
Molecular Formula
C₁₁H₇BrO₄
Molecular Mass
283.07488
Exact Mass
281.9527707
Charge
0
InChI
InChI=1S/C11H7BrO4/c12-7-3-1-2-4-8(7)15-10-6-5-9(16-10)11(13)14/h1-6H,(H,13,14)
InChIKey
KFHNUUPDODOIQS-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1Oc1ccc(o1)C(=O)O
Isomeric Smiles
c1(oc(cc1)Oc1c(Br)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1353915
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7116653
LogD (pH = 7.4)
-0.40672693
Log P
3.0494063
Molar Refractivity
58.822
Polarizability
22.86255
Polar Surface Area
59.67
Rotatable Bonds
3
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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