Molecule

ID:33272

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN₃O
Molecular Mass
258.11508
Exact Mass
257.01637402
Charge
0
InChI
InChI=1S/C9H12BrN3O/c1-6(9(14)13-11)12-8-5-3-2-4-7(8)10/h2-6,12H,11H2,1H3,(H,13,14)
InChIKey
NWBOTOALGJGUII-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Nc1ccccc1Br)C
Isomeric Smiles
C(=O)(C(Nc1c(Br)cccc1)C)NN
Calculated Properties
JChem
Acid pKa
11.87571
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.1570415
LogD (pH = 7.4)
1.1580793
Log P
1.1581059
Molar Refractivity
60.7594
Polarizability
22.472681
Polar Surface Area
67.15
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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