Molecule

ID:10370

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂
Molecular Mass
249.10656
Exact Mass
247.9949103
Charge
0
InChI
InChI=1S/C11H9BrN2/c12-10-6-9(7-14-11(10)13)8-4-2-1-3-5-8/h1-7H,(H2,13,14)
InChIKey
SAZYIWJKSVYWFJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(cc1Br)c1ccccc1
Isomeric Smiles
c1(cnc(c(c1)Br)N)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8727548
LogD (pH = 7.4)
2.9362063
Log P
2.937083
Molar Refractivity
61.674
Polarizability
24.184881
Polar Surface Area
38.91
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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