Molecule

ID:68695

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O₂
Molecular Mass
241.0415
Exact Mass
239.95343941
Charge
0
InChI
InChI=1S/C8H5BrN2O2/c9-4-1-5(8(12)13)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)(H,12,13)
InChIKey
UPXJWWRKIMKJCY-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(C(=O)O)c2c(c1)[nH]cn2
Isomeric Smiles
c1nc2c([nH]1)cc(cc2C(=O)O)Br
Calculated Properties
JChem
Acid pKa
0.9200657
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.34289336
LogD (pH = 7.4)
-1.0121028
Log P
0.51366055
Molar Refractivity
49.8475
Polarizability
19.853985
Polar Surface Area
65.98
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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