Molecule
ID:50953
General Information
Molecular Formula
C₇H₅BrO₃
Molecular Mass
217.0168
Exact Mass
215.94220602
Charge
0
InChI
InChI=1S/C7H5BrO3/c8-7-4(3-9)5(10)1-2-6(7)11/h1-3,10-11H
InChIKey
QYNSPAPDKFXPMC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(O)ccc(c1Br)O
Isomeric Smiles
c1(c(c(ccc1O)O)Br)C=O
Calculated Properties
JChem
Acid pKa
7.9090495
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4956915
LogD (pH = 7.4)
2.3806486
Log P
2.4973702
Molar Refractivity
44.2266
Polarizability
16.471556
Polar Surface Area
57.53
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
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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