Molecule

ID:28347

General Information
Structure
MolImage
Molecular Formula
C₆H₉BrN₂O
Molecular Mass
205.05246
Exact Mass
203.98982492
Charge
0
InChI
InChI=1S/C6H9BrN2O/c1-4-6(7)5(2)9(3-10)8-4/h10H,3H2,1-2H3
InChIKey
ZPUHCXLBXSSWLL-UHFFFAOYSA-N
Canonic Smiles
OCn1nc(c(c1C)Br)C
Isomeric Smiles
n1(nc(c(c1C)Br)C)CO
Calculated Properties
JChem
Acid pKa
13.110311
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9203605
LogD (pH = 7.4)
0.9207827
Log P
0.92078894
Molar Refractivity
53.4272
Polarizability
16.107292
Polar Surface Area
38.05
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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