Molecule

ID:114880

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrO₂
Molecular Mass
253.09196
Exact Mass
251.97859153
Charge
0
InChI
InChI=1S/C11H9BrO2/c1-7-8-4-2-3-5-10(8)14-11(7)9(13)6-12/h2-5H,6H2,1H3
InChIKey
JXQIYMVMYGFMFK-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1oc2c(c1C)cccc2
Isomeric Smiles
c1(oc2c(c1C)cccc2)C(=O)CBr
Calculated Properties
JChem
Acid pKa
13.934791
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8462784
LogD (pH = 7.4)
2.8462782
Log P
2.8462784
Molar Refractivity
57.9573
Polarizability
22.862823
Polar Surface Area
30.21
Rotatable Bonds
2
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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