Molecule

ID:24926

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₄O₂
Molecular Mass
271.07078
Exact Mass
269.97523748
Charge
0
InChI
InChI=1S/C8H7BrN4O2/c9-6-3-10-13(4-6)5-12-2-1-7(11-12)8(14)15/h1-4H,5H2,(H,14,15)
InChIKey
JDEUMWYKPZZSPX-UHFFFAOYSA-N
Canonic Smiles
Brc1cnn(c1)Cn1ccc(n1)C(=O)O
Isomeric Smiles
c1(nn(Cn2ncc(c2)Br)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.172489
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7536964
LogD (pH = 7.4)
-1.8978165
Log P
1.5529736
Molar Refractivity
77.2703
Polarizability
20.78377
Polar Surface Area
72.94
Rotatable Bonds
3
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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