Molecule

ID:89832

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrO
Molecular Mass
201.06046
Exact Mass
199.98367691
Charge
0
InChI
InChI=1S/C8H9BrO/c1-6-4-8(9)3-2-7(6)5-10/h2-4,10H,5H2,1H3
InChIKey
IFKWLKCPUIQXPU-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1C)Br
Isomeric Smiles
OCc1c(cc(cc1)Br)C
Calculated Properties
JChem
Acid pKa
14.992604
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.48807
LogD (pH = 7.4)
2.48807
Log P
2.48807
Molar Refractivity
45.5379
Polarizability
17.336819
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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