Molecule
ID:84953
General Information
Molecular Formula
C₁₁H₁₁BrO
Molecular Mass
239.10844
Exact Mass
237.99932697
Charge
0
InChI
InChI=1S/C11H11BrO/c12-11-2-5-3-1-4-6(5)9(11)10(13)7(4)8(3)11/h3-9H,1-2H2
InChIKey
ONLMMKWZAHZSBP-UHFFFAOYSA-N
Canonic Smiles
O=C1C2C3C4C1C1(C2C(C3)C4C1)Br
Isomeric Smiles
O=C1C2C3(C4C1C1C2C(C3)C4C1)Br
Calculated Properties
JChem
Acid pKa
19.654848
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.5664129
LogD (pH = 7.4)
1.5664129
Log P
1.5664129
Molar Refractivity
51.1618
Polarizability
20.202238
Polar Surface Area
17.07
Rotatable Bonds
0
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
No Data Available
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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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