Molecule

ID:36083

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BrNO₂
Molecular Mass
296.15976
Exact Mass
295.02079069
Charge
0
InChI
InChI=1S/C13H14BrNO2/c1-8(6-14)13(16)11-7-15-12-4-3-9(17-2)5-10(11)12/h3-5,7-8,15H,6H2,1-2H3
InChIKey
RNDXJRYGQHCXPQ-UHFFFAOYSA-N
Canonic Smiles
BrCC(C(=O)c1c[nH]c2c1cc(OC)cc2)C
Isomeric Smiles
c1cc2c(cc1OC)c(c[nH]2)C(=O)C(CBr)C
Calculated Properties
JChem
Acid pKa
13.56968
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.974822
LogD (pH = 7.4)
2.9748218
Log P
2.974822
Molar Refractivity
71.0211
Polarizability
28.086687
Polar Surface Area
42.09
Rotatable Bonds
4
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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