Molecule
ID:120976
General Information
Molecular Formula
C₉H₁₃BrN₂O₂
Molecular Mass
261.11572
Exact Mass
260.01603967
Charge
0
InChI
InChI=1S/C9H13BrN2O2/c1-6-9(10)7(2)12(11-6)5-4-8(13)14-3/h4-5H2,1-3H3
InChIKey
ATDKDNJRUBWAGH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCn1nc(c(c1C)Br)C
Isomeric Smiles
n1(nc(c(c1C)Br)C)CCC(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.360898
LogD (pH = 7.4)
1.3616703
Log P
1.3616802
Molar Refractivity
67.8785
Polarizability
21.757309
Polar Surface Area
44.12
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
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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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