Molecule

ID:45252

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O₂
Molecular Mass
217.0201
Exact Mass
215.95343941
Charge
0
InChI
InChI=1S/C6H5BrN2O2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H2,8,9)(H,10,11)
InChIKey
UOUDHTBHPQJUPS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(c(c1)Br)N
Isomeric Smiles
C(=O)(c1cc(c(nc1)N)Br)O
Calculated Properties
JChem
Acid pKa
1.9313499
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7594021
LogD (pH = 7.4)
-2.240698
Log P
-0.2912045
Molar Refractivity
43.794
Polarizability
16.009314
Polar Surface Area
76.21
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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