Molecule

ID:79041

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉Br₃N₄O
Molecular Mass
452.92736
Exact Mass
449.83264693
Charge
0
InChI
InChI=1S/C11H9Br3N4O/c1-15-11(19)16-6-2-4-7(5-3-6)18-10(14)8(12)9(13)17-18/h2-5H,1H3,(H2,15,16,19)
InChIKey
JLGURDGLGLHWEE-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)Nc1ccc(cc1)n1nc(c(c1Br)Br)Br
Isomeric Smiles
n1(c2ccc(cc2)NC(=O)NC)c(c(c(n1)Br)Br)Br
Calculated Properties
JChem
Acid pKa
14.734301
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3990405
LogD (pH = 7.4)
3.3990407
Log P
3.3990407
Molar Refractivity
86.3487
Polarizability
32.459156
Polar Surface Area
58.95
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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