Molecule

ID:56097

General Information
Structure
Molecular Formula
C₉H₁₀BrNO
Molecular Mass
228.0858
Exact Mass
226.99457595
Charge
0
InChI
InChI=1S/C9H10BrNO/c1-7-3-2-4-8(5-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
InChIKey
FSQVBULEPAWPNF-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)C
Isomeric Smiles
C(C(=O)Nc1cc(ccc1)C)Br
Calculated Properties
JChem
Acid pKa
13.6912
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4472167
LogD (pH = 7.4)
2.4472165
Log P
2.4472167
Molar Refractivity
53.6989
Polarizability
19.692986
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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