Molecule

ID:52836

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂O₂
Molecular Mass
269.09466
Exact Mass
267.98473954
Charge
0
InChI
InChI=1S/C10H9BrN2O2/c1-2-15-10(14)7-3-6-4-9(11)12-5-8(6)13-7/h3-5,13H,2H2,1H3
InChIKey
INZFCWYCQKQUMU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)cnc(c2)Br
Isomeric Smiles
c1(ncc2c(c1)cc([nH]2)C(=O)OCC)Br
Calculated Properties
JChem
Acid pKa
9.395198
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.10881
LogD (pH = 7.4)
2.1050642
Log P
2.108896
Molar Refractivity
60.104
Polarizability
23.77058
Polar Surface Area
54.98
Rotatable Bonds
3
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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