Molecule

ID:52837

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O₂
Molecular Mass
241.0415
Exact Mass
239.95343941
Charge
0
InChI
InChI=1S/C8H5BrN2O2/c9-7-2-4-1-5(8(12)13)11-6(4)3-10-7/h1-3,11H,(H,12,13)
InChIKey
NNWNNQTUZYVQRK-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc2c(c1)cc([nH]2)C(=O)O
Isomeric Smiles
c1(ncc2c(c1)cc([nH]2)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.605381
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.4869694
LogD (pH = 7.4)
-1.9358685
Log P
1.4061941
Molar Refractivity
50.5863
Polarizability
19.909832
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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