Molecule

ID:37981

General Information
Structure
MolImage
Molecular Formula
C₇H₃BrClN₃O₂
Molecular Mass
276.47462
Exact Mass
274.90971603
Charge
0
InChI
InChI=1S/C7H3BrClN3O2/c8-3-1-10-6-4(9)5(7(13)14)11-12(6)2-3/h1-2H,(H,13,14)
InChIKey
SJPCXFJYCLTDKK-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2n(c1)nc(c2Cl)C(=O)O
Isomeric Smiles
c12n(nc(c1Cl)C(=O)O)cc(cn2)Br
Calculated Properties
JChem
Acid pKa
2.998327
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.39495367
LogD (pH = 7.4)
-1.4055943
Log P
2.0692031
Molar Refractivity
63.0854
Polarizability
19.943836
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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