Molecule
ID:76443
General Information
Molecular Formula
C₉H₅BrO₃
Molecular Mass
241.0382
Exact Mass
239.94220602
Charge
0
InChI
InChI=1S/C9H5BrO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H
InChIKey
KNMCTCABMSGXGR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(O)cc(=O)o2
Isomeric Smiles
o1c2ccc(cc2c(cc1=O)O)Br
Calculated Properties
JChem
Acid pKa
5.394225
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4422555
LogD (pH = 7.4)
-0.15074791
Log P
1.7985654
Molar Refractivity
51.0637
Polarizability
19.254892
Polar Surface Area
46.53
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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