Molecule

ID:44516

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂O₂
Molecular Mass
269.09466
Exact Mass
267.98473954
Charge
0
InChI
InChI=1S/C10H9BrN2O2/c1-2-13-9(14)7-5-6(11)3-4-8(7)12-10(13)15/h3-5H,2H2,1H3,(H,12,15)
InChIKey
PULYYNNMEGAYOI-UHFFFAOYSA-N
Canonic Smiles
CCn1c(=O)[nH]c2c(c1=O)cc(cc2)Br
Isomeric Smiles
n1(c(=O)c2c([nH]c1=O)ccc(c2)Br)CC
Calculated Properties
JChem
Acid pKa
11.408446
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7461836
LogD (pH = 7.4)
2.7461438
Log P
2.746184
Molar Refractivity
61.0442
Polarizability
22.107494
Polar Surface Area
49.41
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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