Molecule

ID:41907

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrO
Molecular Mass
229.11362
Exact Mass
228.01497704
Charge
0
InChI
InChI=1S/C10H13BrO/c1-6(2)8-5-10(12)7(3)4-9(8)11/h4-6,12H,1-3H3
InChIKey
YDZJYFWYHBUUKA-UHFFFAOYSA-N
Canonic Smiles
CC(c1cc(O)c(cc1Br)C)C
Isomeric Smiles
c1(cc(c(cc1Br)C)O)C(C)C
Calculated Properties
JChem
Acid pKa
9.520354
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.1968226
LogD (pH = 7.4)
4.1936026
Log P
4.1968637
Molar Refractivity
54.8937
Polarizability
20.893425
Polar Surface Area
20.23
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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