Molecule

ID:67217

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrN₃
Molecular Mass
274.11602
Exact Mass
272.99015927
Charge
0
InChI
InChI=1S/C12H8BrN3/c13-9-6-10-12(14-7-9)16-11(15-10)8-4-2-1-3-5-8/h1-7H,(H,14,15,16)
InChIKey
UQEYLXNLWAHTFF-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)[nH]c(n2)c1ccccc1
Isomeric Smiles
c12c(cc(cn1)Br)[nH]c(n2)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.727394
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1597395
LogD (pH = 7.4)
3.1585631
Log P
3.160359
Molar Refractivity
77.1088
Polarizability
26.046272
Polar Surface Area
41.57
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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