Molecule

ID:87681

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₃
Molecular Mass
231.04338
Exact Mass
229.95785608
Charge
0
InChI
InChI=1S/C8H7BrO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey
PIBPHOFXQUUPTM-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)cccc1C(=O)O
Isomeric Smiles
O(c1c(cccc1Br)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5841324
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33124885
LogD (pH = 7.4)
-1.106601
Log P
2.24191
Molar Refractivity
47.4002
Polarizability
18.170662
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
No Data Available
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Molecule Details
References
Bioactivity
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