Molecule

ID:43804

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO₂
Molecular Mass
204.02134
Exact Mass
202.95819044
Charge
0
InChI
InChI=1S/C6H6BrNO2/c7-6-5(10)2-1-4(3-9)8-6/h1-2,9-10H,3H2
InChIKey
IHHFLQMZNYDGFS-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(n1)Br)O
Isomeric Smiles
n1c(c(ccc1CO)O)Br
Calculated Properties
JChem
Acid pKa
7.2290545
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.73252547
LogD (pH = 7.4)
0.35915938
Log P
0.74040484
Molar Refractivity
40.6407
Polarizability
15.5618105
Polar Surface Area
53.35
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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