Molecule

ID:83328

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrO
Molecular Mass
237.09256
Exact Mass
235.98367691
Charge
0
InChI
InChI=1S/C11H9BrO/c12-10-6-2-4-8-3-1-5-9(7-13)11(8)10/h1-6,13H,7H2
InChIKey
CBEFAHWSHVJUKE-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc2c1c(Br)ccc2
Isomeric Smiles
Brc1cccc2c1c(ccc2)CO
Calculated Properties
JChem
Acid pKa
15.110817
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9641254
LogD (pH = 7.4)
2.9641254
Log P
2.9641254
Molar Refractivity
56.9469
Polarizability
22.952368
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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