Molecule

ID:41200

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)[nH]c(c(c1C)Br)C
Isomeric Smiles
c1(c(c(c([nH]c1=O)C)Br)C)C#N
Calculated Properties
JChem
Acid pKa
6.6896415
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9234534
LogD (pH = 7.4)
0.35992113
Log P
0.94745886
Molar Refractivity
50.7342
Polarizability
18.170784
Polar Surface Area
52.89
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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