Molecule

ID:71094

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO
Molecular Mass
188.02194
Exact Mass
186.96327582
Charge
0
InChI
InChI=1S/C6H6BrNO/c1-4-5(7)2-3-6(9)8-4/h2-3H,1H3,(H,8,9)
InChIKey
UJHCRBDEJPQFIA-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(n1)C)Br
Isomeric Smiles
c1(c(ccc(n1)O)Br)C
Calculated Properties
JChem
Acid pKa
10.991429
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9465377
LogD (pH = 7.4)
1.9464778
Log P
1.9465884
Molar Refractivity
38.4098
Polarizability
14.725166
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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