Molecule
ID:120761
General Information
Molecular Formula
C₉H₁₃BrN₂O₂
Molecular Mass
261.11572
Exact Mass
260.01603967
Charge
0
InChI
InChI=1S/C9H13BrN2O2/c1-5(2)4-6-7(10)8(12-11-6)9(13)14-3/h5H,4H2,1-3H3,(H,11,12)
InChIKey
KBCWPPHOSZHFHM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]nc(c1Br)CC(C)C
Isomeric Smiles
c1(c(c(n[nH]1)CC(C)C)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.9897866
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5317721
LogD (pH = 7.4)
2.4364836
Log P
2.5331542
Molar Refractivity
57.639
Polarizability
21.814606
Polar Surface Area
54.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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