Molecule

ID:39938

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂
Molecular Mass
237.09586
Exact Mass
235.9949103
Charge
0
InChI
InChI=1S/C10H9BrN2/c1-7-5-10(13-12-7)8-3-2-4-9(11)6-8/h2-6H,1H3,(H,12,13)
InChIKey
IAINCJDFHUONJZ-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1n[nH]c(c1)C
Isomeric Smiles
n1c(cc([nH]1)C)c1cc(Br)ccc1
Calculated Properties
JChem
Acid pKa
14.889311
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2783592
LogD (pH = 7.4)
3.2788136
Log P
3.2788196
Molar Refractivity
57.2821
Polarizability
22.52424
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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