Molecule

ID:39780

General Information
Structure
Molecular Formula
C₈H₇BrO₃
Molecular Mass
231.04338
Exact Mass
229.95785608
Charge
0
InChI
InChI=1S/C8H7BrO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2,10H,3-4H2
InChIKey
XYYBAJXSNPIXTC-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2OCOc2cc1Br
Isomeric Smiles
c1c2c(cc(c1Br)CO)OCO2
Calculated Properties
JChem
Acid pKa
14.708136
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5978822
LogD (pH = 7.4)
1.5978822
Log P
1.5978822
Molar Refractivity
46.2636
Polarizability
18.231094
Polar Surface Area
38.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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