Molecule

ID:70152

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
DJZAABLAECNINV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)cc(cc1C)Br
Isomeric Smiles
C(=O)(c1c(cc(cc1C)Br)C)O
Calculated Properties
JChem
Acid pKa
3.8084998
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7324376
LogD (pH = 7.4)
0.16796562
Log P
3.426424
Molar Refractivity
51.0194
Polarizability
19.062613
Polar Surface Area
37.3
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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