Molecule
ID:21819
General Information
Molecular Formula
C₉H₁₁BrO
Molecular Mass
215.08704
Exact Mass
213.99932697
Charge
0
InChI
InChI=1S/C9H11BrO/c1-6(2)7-3-4-9(11)8(10)5-7/h3-6,11H,1-2H3
InChIKey
BHZOYEUHMVUPJQ-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(c(c1)Br)O)C
Isomeric Smiles
c1(cc(ccc1O)C(C)C)Br
Calculated Properties
JChem
Acid pKa
8.433482
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6829395
LogD (pH = 7.4)
3.6452444
Log P
3.6834424
Molar Refractivity
49.8525
Polarizability
19.149643
Polar Surface Area
20.23
Rotatable Bonds
1
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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