Molecule

ID:35686

General Information
Structure
Molecular Formula
C₁₀H₁₂BrNO
Molecular Mass
242.11238
Exact Mass
241.01022601
Charge
0
InChI
InChI=1S/C10H12BrNO/c1-7-4-3-5-9(6-7)12-10(13)8(2)11/h3-6,8H,1-2H3,(H,12,13)
InChIKey
JWZPPAQMKDCYJG-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)Nc1cccc(c1)C
Isomeric Smiles
C(=O)(Nc1cc(ccc1)C)C(Br)C
Calculated Properties
JChem
Acid pKa
13.5563965
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.015981
LogD (pH = 7.4)
3.0159805
Log P
3.015981
Molar Refractivity
58.1928
Polarizability
21.510159
Polar Surface Area
29.1
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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