Molecule

ID:22349

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO
Molecular Mass
188.02194
Exact Mass
186.96327582
Charge
0
InChI
InChI=1S/C6H6BrNO/c1-4-2-6(9)8-3-5(4)7/h2-3H,1H3,(H,8,9)
InChIKey
BYGNXKDNIFHZHQ-UHFFFAOYSA-N
Canonic Smiles
Oc1ncc(c(c1)C)Br
Isomeric Smiles
c1(cnc(cc1C)O)Br
Calculated Properties
JChem
Acid pKa
10.915107
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3285854
LogD (pH = 7.4)
2.328508
Log P
2.3286395
Molar Refractivity
38.8595
Polarizability
14.72358
Polar Surface Area
33.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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