Molecule

ID:68036

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO
Molecular Mass
188.02194
Exact Mass
186.96327582
Charge
0
InChI
InChI=1S/C6H6BrNO/c7-6-1-5(4-9)2-8-3-6/h1-3,9H,4H2
InChIKey
WDVDHJLKXYCOFS-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(Br)cnc1
Isomeric Smiles
c1c(cc(cn1)Br)CO
Calculated Properties
JChem
Acid pKa
14.592768
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.75561297
LogD (pH = 7.4)
0.756959
Log P
0.75697625
Molar Refractivity
38.3398
Polarizability
14.795934
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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