Molecule

ID:44768

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₂
Molecular Mass
243.09714
Exact Mass
241.99424159
Charge
0
InChI
InChI=1S/C10H11BrO2/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9H,2H2,1H3,(H,12,13)
InChIKey
XVEFRABIRRNWFO-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)Br)C(=O)O
Isomeric Smiles
C(=O)(C(c1ccc(cc1)Br)CC)O
Calculated Properties
JChem
Acid pKa
3.4385679
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3166523
LogD (pH = 7.4)
-0.0255377
Log P
3.3673017
Molar Refractivity
54.1639
Polarizability
21.033293
Polar Surface Area
37.3
Rotatable Bonds
3
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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