Molecule

ID:64134

General Information
Structure
MolImage
Molecular Formula
C₄H₄BrNO₂
Molecular Mass
177.98406
Exact Mass
176.94254037
Charge
0
InChI
InChI=1S/C4H4BrNO2/c5-4-1-3(2-7)8-6-4/h1,7H,2H2
InChIKey
IPMKBMJCEWOFOB-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(no1)Br
Isomeric Smiles
c1c(noc1CO)Br
Calculated Properties
JChem
Acid pKa
13.239983
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4647172
LogD (pH = 7.4)
0.46471658
Log P
0.4647172
Molar Refractivity
32.6584
Polarizability
12.033383
Polar Surface Area
46.26
Rotatable Bonds
1
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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