Molecule
ID:35709
General Information
Molecular Formula
C₁₀H₁₂BrNO
Molecular Mass
242.11238
Exact Mass
241.01022601
Charge
0
InChI
InChI=1S/C10H12BrNO/c1-2-9(11)10(13)12-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13)
InChIKey
LPYHYCASMUNJLQ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccccc1)Br
Isomeric Smiles
C(=O)(Nc1ccccc1)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.532617
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0250819
LogD (pH = 7.4)
3.0250816
Log P
3.0250819
Molar Refractivity
57.6756
Polarizability
21.581743
Polar Surface Area
29.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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