Molecule
ID:21890
General Information
Molecular Formula
C₁₀H₁₃BrO
Molecular Mass
229.11362
Exact Mass
228.01497704
Charge
0
InChI
InChI=1S/C10H13BrO/c1-3-7(2)8-4-5-10(12)9(11)6-8/h4-7,12H,3H2,1-2H3
InChIKey
ZAINGYFRUOVIGY-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Br)O)C
Isomeric Smiles
c1(cc(ccc1O)C(CC)C)Br
Calculated Properties
JChem
Acid pKa
8.42219
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.127495
LogD (pH = 7.4)
4.088852
Log P
4.1280107
Molar Refractivity
54.4535
Polarizability
20.970236
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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