Molecule

ID:53867

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₂O
Molecular Mass
227.05798
Exact Mass
225.97417485
Charge
0
InChI
InChI=1S/C8H7BrN2O/c1-4-6(3-10)8(12)11-5(2)7(4)9/h1-2H3,(H,11,12)
InChIKey
DFGKQCOFARYQOA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)nc(c(c1C)Br)C
Isomeric Smiles
c1(c(nc(c(c1C)C#N)O)C)Br
Calculated Properties
JChem
Acid pKa
9.8422165
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3160863
LogD (pH = 7.4)
2.3145614
Log P
2.316106
Molar Refractivity
49.1726
Polarizability
18.332226
Polar Surface Area
56.91
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
Molecule Details
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References
Bioactivity
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