Molecule

ID:54589

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O₂
Molecular Mass
241.0415
Exact Mass
239.95343941
Charge
0
InChI
InChI=1S/C8H5BrN2O2/c9-5-1-4-2-6(8(12)13)11-7(4)10-3-5/h1-3H,(H,10,11)(H,12,13)
InChIKey
WVRNTDOWZRUIKE-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)cc([nH]2)C(=O)O
Isomeric Smiles
c1(cnc2c(c1)cc([nH]2)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.6205592
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.3128851
LogD (pH = 7.4)
-1.7696193
Log P
1.5681341
Molar Refractivity
49.6967
Polarizability
19.261059
Polar Surface Area
65.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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