Molecule

ID:68341

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BrNO₂
Molecular Mass
296.15976
Exact Mass
295.02079069
Charge
0
InChI
InChI=1S/C13H14BrNO2/c14-9-1-2-12-10(7-9)11(16)8-13(17-12)3-5-15-6-4-13/h1-2,7,15H,3-6,8H2
InChIKey
HTOKNOIQHUEHNB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)C(=O)CC1(O2)CCNCC1
Isomeric Smiles
C12(CC(=O)c3cc(ccc3O1)Br)CCNCC2
Calculated Properties
JChem
Acid pKa
14.159
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.549622
LogD (pH = 7.4)
-0.61460465
Log P
1.6478434
Molar Refractivity
68.7331
Polarizability
26.812195
Polar Surface Area
38.33
Rotatable Bonds
0
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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