Molecule

ID:64656

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O₂
Molecular Mass
241.0415
Exact Mass
239.95343941
Charge
0
InChI
InChI=1S/C8H5BrN2O2/c9-5-3-6(8(12)13)7-10-1-2-11(7)4-5/h1-4H,(H,12,13)
InChIKey
XPFDJWFDQORPQO-UHFFFAOYSA-N
Canonic Smiles
Brc1cn2ccnc2c(c1)C(=O)O
Isomeric Smiles
c1(c2n(cc(c1)Br)ccn2)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9679517
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.14755507
LogD (pH = 7.4)
-0.98703974
Log P
-0.110689886
Molar Refractivity
50.8154
Polarizability
18.649046
Polar Surface Area
54.6
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
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Molecule Details
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References
Bioactivity
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