Molecule

ID:38006

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrN₄O₂
Molecular Mass
243.01762
Exact Mass
241.94393736
Charge
0
InChI
InChI=1S/C6H3BrN4O2/c7-3-1-8-6-9-4(5(12)13)10-11(6)2-3/h1-2H,(H,12,13)
InChIKey
YSENOEHSZPNZDP-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2n(c1)nc(n2)C(=O)O
Isomeric Smiles
n1c(nn2c1ncc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7408907
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.267951
LogD (pH = 7.4)
-2.123081
Log P
1.4322677
Molar Refractivity
58.1448
Polarizability
17.148697
Polar Surface Area
80.38
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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