Molecule

ID:115842

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN₃O
Molecular Mass
258.11508
Exact Mass
257.01637402
Charge
0
InChI
InChI=1S/C9H12BrN3O/c10-8-2-1-7(11)9(12-8)13-3-5-14-6-4-13/h1-2H,3-6,11H2
InChIKey
NCADJQCSZDXPHH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(nc1N1CCOCC1)Br
Isomeric Smiles
c1(nc(ccc1N)Br)N1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3820844
LogD (pH = 7.4)
1.3848871
Log P
1.384923
Molar Refractivity
60.8831
Polarizability
21.986082
Polar Surface Area
51.38
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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