Molecule
ID:75606
General Information
Molecular Formula
C₉H₁₃BrN₂
Molecular Mass
229.11692
Exact Mass
228.02621043
Charge
0
InChI
InChI=1S/C9H13BrN2/c1-2-3-4-5-9-8(10)6-11-7-12-9/h6-7H,2-5H2,1H3
InChIKey
BOKJNBADLRQINQ-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1ncncc1Br
Isomeric Smiles
n1cncc(c1CCCCC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9840515
LogD (pH = 7.4)
2.9840994
Log P
2.9841
Molar Refractivity
53.3665
Polarizability
20.461205
Polar Surface Area
25.78
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
No Data Available
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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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