Molecule

ID:52278

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BrNO₂
Molecular Mass
260.12766
Exact Mass
259.02079069
Charge
0
InChI
InChI=1S/C10H14BrNO2/c1-13-9-5-7(3-4-12)8(11)6-10(9)14-2/h5-6H,3-4,12H2,1-2H3
InChIKey
WGAFQMMKTNUYDH-UHFFFAOYSA-N
Canonic Smiles
NCCc1cc(OC)c(cc1Br)OC
Isomeric Smiles
NCCc1c(cc(c(c1)OC)OC)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1652781
LogD (pH = 7.4)
-0.41215453
Log P
1.8410856
Molar Refractivity
59.8356
Polarizability
23.297297
Polar Surface Area
44.48
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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