Molecule

ID:70945

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO
Molecular Mass
188.02194
Exact Mass
186.96327582
Charge
0
InChI
InChI=1S/C6H6BrNO/c1-4-2-5(9)3-8-6(4)7/h2-3,9H,1H3
InChIKey
KCCYUVIIKCPVDH-UHFFFAOYSA-N
Canonic Smiles
Oc1cnc(c(c1)C)Br
Isomeric Smiles
c1(c(cc(cn1)O)C)Br
Calculated Properties
JChem
Acid pKa
8.397556
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.938976
LogD (pH = 7.4)
1.8988881
Log P
1.9397041
Molar Refractivity
39.3882
Polarizability
14.77018
Polar Surface Area
33.12
Rotatable Bonds
0
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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