Molecule

ID:79025

General Information
Structure
Molecular Formula
C₁₁H₈Br₃N₃O
Molecular Mass
437.91272
Exact Mass
434.82174789
Charge
0
InChI
InChI=1S/C11H8Br3N3O/c1-6(18)15-7-2-4-8(5-3-7)17-11(14)9(12)10(13)16-17/h2-5H,1H3,(H,15,18)
InChIKey
DZICNBSUYWZUDR-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)n1nc(c(c1Br)Br)Br
Isomeric Smiles
n1(c2ccc(cc2)NC(=O)C)c(c(c(n1)Br)Br)Br
Calculated Properties
JChem
Acid pKa
15.514811
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.50891
LogD (pH = 7.4)
3.5089102
Log P
3.5089102
Molar Refractivity
82.7753
Polarizability
31.28339
Polar Surface Area
46.92
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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