Molecule

ID:59232

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂O
Molecular Mass
189.01
Exact Mass
187.95852479
Charge
0
InChI
InChI=1S/C5H5BrN2O/c1-3-5(6)4(2-9)8-7-3/h2H,1H3,(H,7,8)
InChIKey
YZABISIVKAMWCV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1[nH]nc(c1Br)C
Isomeric Smiles
[nH]1c(c(c(n1)C)Br)C=O
Calculated Properties
JChem
Acid pKa
9.336533
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8099486
LogD (pH = 7.4)
0.8051809
Log P
0.8100561
Molar Refractivity
38.4212
Polarizability
13.861643
Polar Surface Area
45.75
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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