Molecule

ID:33282

General Information
Structure
Molecular Formula
C₁₀H₁₄BrN₃O
Molecular Mass
272.14166
Exact Mass
271.03202408
Charge
0
InChI
InChI=1S/C10H14BrN3O/c1-2-9(10(15)14-12)13-8-5-3-7(11)4-6-8/h3-6,9,13H,2,12H2,1H3,(H,14,15)
InChIKey
SZJJBOHPAUHDQZ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)NN)Nc1ccc(cc1)Br
Isomeric Smiles
C(=O)(C(Nc1ccc(Br)cc1)CC)NN
Calculated Properties
JChem
Acid pKa
11.969439
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.6794972
LogD (pH = 7.4)
1.6806034
Log P
1.6806282
Molar Refractivity
65.2834
Polarizability
24.283371
Polar Surface Area
67.15
Rotatable Bonds
4
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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