Molecule

ID:15467

General Information
Structure
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Molecular Formula
C₇H₇BrO
Molecular Mass
187.03388
Exact Mass
185.96802684
Charge
0
InChI
InChI=1S/C7H7BrO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
InChIKey
GPOQODYGMUTOQL-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)C)Br
Isomeric Smiles
c1c(c(cc(c1)O)C)Br
Calculated Properties
JChem
Acid pKa
9.226285
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9517734
LogD (pH = 7.4)
2.945461
Log P
2.9518545
Molar Refractivity
40.7029
Polarizability
15.5181
Polar Surface Area
20.23
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
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Related Proteins
No Data Available
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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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