Molecule

ID:75604

General Information
Structure
Molecular Formula
C₉H₁₃BrN₂
Molecular Mass
229.11692
Exact Mass
228.02621043
Charge
0
InChI
InChI=1S/C9H13BrN2/c1-7(2)3-4-9-8(10)5-11-6-12-9/h5-7H,3-4H2,1-2H3
InChIKey
KCNXLDSTEUTQCO-UHFFFAOYSA-N
Canonic Smiles
CC(CCc1ncncc1Br)C
Isomeric Smiles
n1cncc(c1CCC(C)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8265023
LogD (pH = 7.4)
2.82655
Log P
2.8265505
Molar Refractivity
53.3141
Polarizability
20.461197
Polar Surface Area
25.78
Rotatable Bonds
3
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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