Molecule

ID:70858

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrN₃O₂
Molecular Mass
242.02956
Exact Mass
240.94868838
Charge
0
InChI
InChI=1S/C7H4BrN3O2/c8-5-3-11-2-4(7(12)13)10-6(11)1-9-5/h1-3H,(H,12,13)
InChIKey
KEMAWFHELKESRS-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc2n(c1)cc(n2)C(=O)O
Isomeric Smiles
c12cnc(cn1cc(n2)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.20799
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7383907
LogD (pH = 7.4)
-2.8896313
Log P
0.55958486
Molar Refractivity
49.1287
Polarizability
17.935966
Polar Surface Area
67.49
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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