Molecule

ID:28524

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrN₃O₂
Molecular Mass
268.06684
Exact Mass
266.96433845
Charge
0
InChI
InChI=1S/C9H6BrN3O2/c10-6-1-2-8(7(3-6)9(14)15)13-4-11-12-5-13/h1-5H,(H,14,15)
InChIKey
SEABJYCPLXQFDJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)O)n1cnnc1
Isomeric Smiles
c1(c(n2cnnc2)ccc(c1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.424985
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8371367
LogD (pH = 7.4)
-3.2597075
Log P
0.063622884
Molar Refractivity
69.1016
Polarizability
21.812006
Polar Surface Area
68.01
Rotatable Bonds
2
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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