Molecule

ID:75626

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂
Molecular Mass
249.10656
Exact Mass
247.9949103
Charge
0
InChI
InChI=1S/C11H9BrN2/c1-8-2-4-9(5-3-8)11-10(12)6-13-7-14-11/h2-7H,1H3
InChIKey
ZVXXEMMIVLDQAH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1ncncc1Br
Isomeric Smiles
n1c(c(cnc1)Br)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3649402
LogD (pH = 7.4)
3.3649845
Log P
3.3649852
Molar Refractivity
60.1505
Polarizability
23.93579
Polar Surface Area
25.78
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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