Molecule

ID:68174

General Information
Structure
MolImage
Molecular Formula
C₇H₈Br₂N₂O
Molecular Mass
295.95922
Exact Mass
293.90033689
Charge
0
InChI
InChI=1S/C7H8Br2N2O/c1-2-12-5-3-4(10)6(8)11-7(5)9/h3H,2,10H2,1H3
InChIKey
JBYDYHKAHAUMOL-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(N)c(nc1Br)Br
Isomeric Smiles
Nc1c(nc(c(c1)OCC)Br)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0743334
LogD (pH = 7.4)
2.0743334
Log P
2.0743334
Molar Refractivity
56.7433
Polarizability
21.039633
Polar Surface Area
48.14
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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