Molecule

ID:58723

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂BrN₃
Molecular Mass
230.10498
Exact Mass
229.0214594
Charge
0
InChI
InChI=1S/C8H12BrN3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,11,12)
InChIKey
WBXIMLMFQQMREM-UHFFFAOYSA-N
Canonic Smiles
Brc1nc([nH]n1)C1CCCCC1
Isomeric Smiles
n1c([nH]nc1Br)C1CCCCC1
Calculated Properties
JChem
Acid pKa
8.364011
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8854942
LogD (pH = 7.4)
2.8424416
Log P
2.8860803
Molar Refractivity
52.6599
Polarizability
19.494415
Polar Surface Area
41.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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