Molecule

ID:78885

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁Br₂N
Molecular Mass
292.99834
Exact Mass
290.92582336
Charge
0
InChI
InChI=1S/C9H11Br2N/c1-5(2)6-3-7(10)9(12)8(11)4-6/h3-5H,12H2,1-2H3
InChIKey
CJEBZUFROMNDEK-UHFFFAOYSA-N
Canonic Smiles
CC(c1cc(Br)c(c(c1)Br)N)C
Isomeric Smiles
Nc1c(cc(cc1Br)C(C)C)Br
Calculated Properties
JChem
Acid pKa
19.994534
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.9263847
LogD (pH = 7.4)
3.9268286
Log P
3.9268343
Molar Refractivity
60.1948
Polarizability
22.646328
Polar Surface Area
26.02
Rotatable Bonds
1
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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