Molecule

ID:45223

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₃
Molecular Mass
231.04338
Exact Mass
229.95785608
Charge
0
InChI
InChI=1S/C8H7BrO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3
InChIKey
JEMVEVUWSJXZMX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1O)Br
Isomeric Smiles
c1(c(cc(cc1)Br)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.052934
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0917895
LogD (pH = 7.4)
3.082438
Log P
3.0919101
Molar Refractivity
47.687
Polarizability
18.324402
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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