Molecule

ID:10030

General Information
Structure
MolImage
Molecular Formula
C₄H₃BrN₂O
Molecular Mass
174.98342
Exact Mass
173.94287473
Charge
0
InChI
InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
InChIKey
VTUDATOSQGYWML-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(=O)[nH]c1
Isomeric Smiles
c1(c[nH]c(=O)nc1)Br
Calculated Properties
JChem
Acid pKa
8.810962
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.17889917
LogD (pH = 7.4)
0.16446579
Log P
0.17908715
Molar Refractivity
32.6881
Polarizability
12.102995
Polar Surface Area
41.46
Rotatable Bonds
0
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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