Molecule

ID:72398

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁Br₂NO
Molecular Mass
321.00844
Exact Mass
318.92073798
Charge
0
InChI
InChI=1S/C10H11Br2NO/c1-2-7(11)10(14)13-9-6-4-3-5-8(9)12/h3-7H,2H2,1H3,(H,13,14)
InChIKey
ISNSEOMVZCVSMG-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccccc1Br)Br
Isomeric Smiles
C(=O)(Nc1c(Br)cccc1)C(Br)CC
Calculated Properties
JChem
Acid pKa
12.443632
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7938344
LogD (pH = 7.4)
3.7938309
Log P
3.7938344
Molar Refractivity
65.2984
Polarizability
24.605747
Polar Surface Area
29.1
Rotatable Bonds
3
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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