Molecule

ID:75597

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂
Molecular Mass
215.09034
Exact Mass
214.01056036
Charge
0
InChI
InChI=1S/C8H11BrN2/c1-2-3-4-8-7(9)5-10-6-11-8/h5-6H,2-4H2,1H3
InChIKey
LLPITUMEHNOXPJ-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ncncc1Br
Isomeric Smiles
n1c(c(cnc1)Br)CCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5394828
LogD (pH = 7.4)
2.5395308
Log P
2.5395315
Molar Refractivity
48.7655
Polarizability
18.645626
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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