Molecule

ID:51729

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO
Molecular Mass
188.02194
Exact Mass
186.96327582
Charge
0
InChI
InChI=1S/C6H6BrNO/c7-5-2-1-3-8-6(5)4-9/h1-3,9H,4H2
InChIKey
FTTLCYCJDYIEFO-UHFFFAOYSA-N
Canonic Smiles
OCc1ncccc1Br
Isomeric Smiles
c1(ncccc1Br)CO
Calculated Properties
JChem
Acid pKa
14.000747
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8369834
LogD (pH = 7.4)
0.8384296
Log P
0.83844817
Molar Refractivity
37.8176
Polarizability
14.797772
Polar Surface Area
33.12
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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