Molecule

ID:87337

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrN₃
Molecular Mass
222.04146
Exact Mass
220.95885914
Charge
0
InChI
InChI=1S/C8H4BrN3/c9-5-1-2-7-6(3-5)8(4-10)12-11-7/h1-3H,(H,11,12)
InChIKey
QIULWQLXNFSZJG-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2c(n[nH]c2cc1)C#N
Isomeric Smiles
[nH]1c2ccc(cc2c(n1)C#N)Br
Calculated Properties
JChem
Acid pKa
10.03572
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3069942
LogD (pH = 7.4)
2.306028
Log P
2.3070068
Molar Refractivity
49.0455
Polarizability
19.239445
Polar Surface Area
52.47
Rotatable Bonds
0
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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