Molecule

ID:66607

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN₃O
Molecular Mass
258.11508
Exact Mass
257.01637402
Charge
0
InChI
InChI=1S/C9H12BrN3O/c10-7-5-11-9(12-6-7)13-3-1-8(14)2-4-13/h5-6,8,14H,1-4H2
InChIKey
KHDDJQBUJMYKAY-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ncc(cn1)Br
Isomeric Smiles
N1(CCC(CC1)O)c1ncc(cn1)Br
Calculated Properties
JChem
Acid pKa
15.177564
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.92317736
LogD (pH = 7.4)
0.923375
Log P
0.9233776
Molar Refractivity
58.444
Polarizability
21.705162
Polar Surface Area
49.25
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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