Molecule

ID:19116

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO
Molecular Mass
188.02194
Exact Mass
186.96327582
Charge
0
InChI
InChI=1S/C6H6BrNO/c7-6-3-5(4-9)1-2-8-6/h1-3,9H,4H2
InChIKey
IQNUGAFIKDRYRP-UHFFFAOYSA-N
Canonic Smiles
OCc1ccnc(c1)Br
Isomeric Smiles
c1cnc(cc1CO)Br
Calculated Properties
JChem
Acid pKa
14.696719
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9624681
LogD (pH = 7.4)
0.96249783
Log P
0.96249825
Molar Refractivity
39.182
Polarizability
14.843205
Polar Surface Area
33.12
Rotatable Bonds
1
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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