Molecule

ID:65067

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)7-5-6-3-4-8(11)13-9(6)12-7/h3-5H,2H2,1H3,(H,12,13)
InChIKey
SIACTKRUXDDOQI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)nc(cc2)Br
Isomeric Smiles
c1c(nc2[nH]c(cc2c1)C(=O)OCC)Br
Calculated Properties
JChem
Acid pKa
10.564743
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4763446
LogD (pH = 7.4)
2.4760973
Log P
2.4763582
Molar Refractivity
60.0566
Polarizability
23.153257
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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