Molecule

ID:78941

General Information
Structure
MolImage
Molecular Formula
C₄H₅BrN₂O
Molecular Mass
176.9993
Exact Mass
175.95852479
Charge
0
InChI
InChI=1S/C4H5BrN2O/c1-2-3(5)4(6)7-8-2/h1H3,(H2,6,7)
InChIKey
JEZOZNWEHSNXPQ-UHFFFAOYSA-N
Canonic Smiles
Nc1noc(c1Br)C
Isomeric Smiles
n1c(c(c(o1)C)Br)N
Calculated Properties
JChem
Acid pKa
15.974035
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.071558
LogD (pH = 7.4)
1.0716357
Log P
1.0716368
Molar Refractivity
35.2864
Polarizability
12.354912
Polar Surface Area
52.05
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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