Molecule

ID:70436

General Information
Structure
MolImage
Molecular Formula
C₈H₈Br₂N₂
Molecular Mass
291.97052
Exact Mass
289.90542227
Charge
0
InChI
InChI=1S/C8H7BrN2.BrH/c9-4-6-1-2-7-5-10-11-8(7)3-6;/h1-3,5H,4H2,(H,10,11);1H
InChIKey
DTGUIYRXOJYJLA-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc2c(c1)[nH]nc2.Br
Isomeric Smiles
[nH]1ncc2ccc(cc12)CBr.Br
Calculated Properties
JChem
Acid pKa
12.031427
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0690248
LogD (pH = 7.4)
2.0690348
Log P
2.069045
Molar Refractivity
48.9235
Polarizability
19.090893
Polar Surface Area
28.68
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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