Molecule

ID:44155

General Information
Structure
Molecular Formula
C₁₁H₆BrN₃O
Molecular Mass
276.08884
Exact Mass
274.96942383
Charge
0
InChI
InChI=1S/C11H6BrN3O/c12-8-5-7(6-13)11(16)15-10(8)9-3-1-2-4-14-9/h1-5H,(H,15,16)
InChIKey
HNKLDJWXEIJIEJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)c([nH]c1=O)c1ccccn1
Isomeric Smiles
c1cccnc1c1[nH]c(=O)c(cc1Br)C#N
Calculated Properties
JChem
Acid pKa
5.5076303
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.69711024
LogD (pH = 7.4)
0.064035565
Log P
0.83225656
Molar Refractivity
63.7873
Polarizability
23.191097
Polar Surface Area
65.78
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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