Molecule

ID:124727

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂O₂
Molecular Mass
261.11572
Exact Mass
260.01603967
Charge
0
InChI
InChI=1S/C9H13BrN2O2/c1-9(2,3)7-5(10)6(8(13)14)12(4)11-7/h1-4H3,(H,13,14)
InChIKey
ZJNCIKRITSLLBL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n(C)nc(c1Br)C(C)(C)C
Isomeric Smiles
c1(c(c(nn1C)C(C)(C)C)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1843553
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.37912077
LogD (pH = 7.4)
-0.7711108
Log P
2.678349
Molar Refractivity
68.0118
Polarizability
21.515306
Polar Surface Area
55.12
Rotatable Bonds
2
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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