Molecule
ID:12430
General Information
Molecular Formula
C₈H₅BrN₂O₂
Molecular Mass
241.0415
Exact Mass
239.95343941
Charge
0
InChI
InChI=1S/C8H5BrN2O2/c9-7-4-6(11(12)13)3-5-1-2-10-8(5)7/h1-4,10H
InChIKey
XXJOZTUJVYCOMP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Br)c2c(c1)cc[nH]2
Isomeric Smiles
[nH]1ccc2cc(cc(c12)Br)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.553821
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7807446
LogD (pH = 7.4)
2.7807446
Log P
2.7807446
Molar Refractivity
52.092
Polarizability
20.234621
Polar Surface Area
61.61
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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