Molecule
ID:66931
General Information
Molecular Formula
C₆H₅BrN₂O₂
Molecular Mass
217.0201
Exact Mass
215.95343941
Charge
0
InChI
InChI=1S/C6H5BrN2O2/c7-4-2-8-5(9-3-4)1-6(10)11/h2-3H,1H2,(H,10,11)
InChIKey
VQTSLZVLSPVCJG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ncc(cn1)Br
Isomeric Smiles
C(=O)(Cc1ncc(cn1)Br)O
Calculated Properties
JChem
Acid pKa
2.2545936
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9262676
LogD (pH = 7.4)
-2.4177163
Log P
1.1614444
Molar Refractivity
41.3136
Polarizability
15.868834
Polar Surface Area
63.08
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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