Molecule

ID:28510

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₅O₂
Molecular Mass
258.03226
Exact Mass
256.95483639
Charge
0
InChI
InChI=1S/C6H4BrN5O2/c7-3-4(6(13)14)10-11-5(3)12-1-8-9-2-12/h1-2H,(H,10,11)(H,13,14)
InChIKey
OMSKSPFEOHQLHI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]nc(c1Br)n1cnnc1
Isomeric Smiles
c1(c(c([nH]n1)C(=O)O)Br)n1cnnc1
Calculated Properties
JChem
Acid pKa
3.3891003
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.082848
LogD (pH = 7.4)
-4.480975
Log P
-1.1517509
Molar Refractivity
62.98
Polarizability
18.34088
Polar Surface Area
96.69
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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