Molecule

ID:90639

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O₂
Molecular Mass
241.0415
Exact Mass
239.95343941
Charge
0
InChI
InChI=1S/C8H5BrN2O2/c9-5-1-4-3-10-11-7(4)6(2-5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
HBCUQNYHXNSYGH-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2cn[nH]c2c(c1)C(=O)O
Isomeric Smiles
[nH]1c2c(cc(cc2cn1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7879074
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9316039
LogD (pH = 7.4)
-1.772589
Log P
1.7226433
Molar Refractivity
50.9521
Polarizability
19.847586
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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