Molecule

ID:33191

General Information
Structure
Molecular Formula
C₉H₉BrN₂O
Molecular Mass
241.08456
Exact Mass
239.98982492
Charge
0
InChI
InChI=1S/C9H9BrN2O/c1-5(13)9-11-7-3-2-6(10)4-8(7)12-9/h2-5,13H,1H3,(H,11,12)
InChIKey
ZJIWAHDDRRZOQS-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)nc([nH]2)C(O)C
Isomeric Smiles
n1c([nH]c2c1cc(cc2)Br)C(O)C
Calculated Properties
JChem
Acid pKa
11.028922
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.861258
LogD (pH = 7.4)
1.9021969
Log P
1.9028375
Molar Refractivity
53.2281
Polarizability
21.690079
Polar Surface Area
48.91
Rotatable Bonds
1
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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