Molecule

ID:88898

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO
Molecular Mass
228.0858
Exact Mass
226.99457595
Charge
0
InChI
InChI=1S/C9H10BrNO/c1-6-5-8(11-7(2)12)3-4-9(6)10/h3-5H,1-2H3,(H,11,12)
InChIKey
BYZHUFNLXFFINU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)C)Br
Isomeric Smiles
N(c1cc(c(cc1)Br)C)C(=O)C
Calculated Properties
JChem
Acid pKa
14.328865
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4931302
LogD (pH = 7.4)
2.4931302
Log P
2.4931302
Molar Refractivity
53.585
Polarizability
19.780918
Polar Surface Area
29.1
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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