Molecule

ID:90665

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O
Molecular Mass
239.06868
Exact Mass
237.97417485
Charge
0
InChI
InChI=1S/C9H7BrN2O/c1-6(13)12-5-7-4-8(10)2-3-9(7)11-12/h2-5H,1H3
InChIKey
RYKJIXYJUGUSAX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cn(n2)C(=O)C
Isomeric Smiles
n1c2ccc(cc2cn1C(=O)C)Br
Calculated Properties
JChem
Acid pKa
19.059483
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7413186
LogD (pH = 7.4)
1.7413186
Log P
1.7413186
Molar Refractivity
52.7167
Polarizability
21.148321
Polar Surface Area
34.89
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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