Molecule

ID:88890

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO
Molecular Mass
228.0858
Exact Mass
226.99457595
Charge
0
InChI
InChI=1S/C9H10BrNO/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12)
InChIKey
UUDGTWKIIUEVJD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1Br)C
Isomeric Smiles
N(c1c(cc(cc1)C)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
13.322706
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4931302
LogD (pH = 7.4)
2.4931297
Log P
2.4931302
Molar Refractivity
53.585
Polarizability
19.78397
Polar Surface Area
29.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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