Molecule

ID:21818

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrO
Molecular Mass
229.11362
Exact Mass
228.01497704
Charge
0
InChI
InChI=1S/C10H13BrO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3
InChIKey
FFRLMQPMGIMHHQ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1Br)C(C)(C)C
Isomeric Smiles
c1(cc(c(cc1)O)Br)C(C)(C)C
Calculated Properties
JChem
Acid pKa
8.396463
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.982942
LogD (pH = 7.4)
3.9420538
Log P
3.9834893
Molar Refractivity
54.3276
Polarizability
20.969627
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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