Molecule
ID:91563
General Information
Molecular Formula
C₉H₇BrO
Molecular Mass
211.05528
Exact Mass
209.96802684
Charge
0
InChI
InChI=1S/C9H7BrO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7,11H,6H2
InChIKey
UNSAJINGUOTTRA-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cccc(c1)Br
Isomeric Smiles
OCC#Cc1cc(ccc1)Br
Calculated Properties
JChem
Acid pKa
14.113866
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4484928
LogD (pH = 7.4)
2.4484925
Log P
2.4484928
Molar Refractivity
46.1286
Polarizability
18.148489
Polar Surface Area
20.23
Rotatable Bonds
2
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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