Molecule

ID:80649

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂
Molecular Mass
237.09586
Exact Mass
235.9949103
Charge
0
InChI
InChI=1S/C10H9BrN2/c1-8-10(11)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey
GRERYMFLSYSEAY-UHFFFAOYSA-N
Canonic Smiles
Brc1cnn(c1C)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)ncc(c1C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0273445
LogD (pH = 7.4)
3.0273778
Log P
3.0273783
Molar Refractivity
57.1922
Polarizability
21.888447
Polar Surface Area
17.82
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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