Molecule

ID:121286

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂O₂
Molecular Mass
261.11572
Exact Mass
260.01603967
Charge
0
InChI
InChI=1S/C9H13BrN2O2/c1-4-14-9(13)8-6(10)7(5(2)3)11-12-8/h5H,4H2,1-3H3,(H,11,12)
InChIKey
GFAYZTAWDUGKOT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]nc(c1Br)C(C)C
Isomeric Smiles
c1(c(c(n[nH]1)C(C)C)Br)C(=O)OCC
Calculated Properties
JChem
Acid pKa
7.9556055
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6998684
LogD (pH = 7.4)
2.5976977
Log P
2.7013607
Molar Refractivity
57.8125
Polarizability
21.81438
Polar Surface Area
54.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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