Molecule
ID:65808
General Information
Molecular Formula
C₇H₇BrN₂O₂
Molecular Mass
231.04668
Exact Mass
229.96908947
Charge
0
InChI
InChI=1S/C7H7BrN2O2/c1-4-2-6(9)7(10(11)12)3-5(4)8/h2-3H,9H2,1H3
InChIKey
POWJQZRBSYOVIJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Br)c(cc1N)C
Isomeric Smiles
c1(c(cc(c(c1)N)[N+](=O)[O-])Br)C
Calculated Properties
JChem
Acid pKa
15.679686
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0164776
LogD (pH = 7.4)
3.016478
Log P
3.016478
Molar Refractivity
50.7471
Polarizability
18.095081
Polar Surface Area
71.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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