Molecule

ID:79363

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO
Molecular Mass
227.09774
Exact Mass
225.99932697
Charge
0
InChI
InChI=1S/C10H11BrO/c1-6-5-9(11)10(12)8-4-2-3-7(6)8/h5,12H,2-4H2,1H3
InChIKey
JVSJLQABHNFCLL-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Br)c(c2c1CCC2)O
Isomeric Smiles
Brc1cc(c2c(c1O)CCC2)C
Calculated Properties
JChem
Acid pKa
8.886118
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.9593627
LogD (pH = 7.4)
3.9456706
Log P
3.9595401
Molar Refractivity
53.5841
Polarizability
20.12288
Polar Surface Area
20.23
Rotatable Bonds
0
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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