Molecule

ID:6582

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrNO₂
Molecular Mass
256.0959
Exact Mass
254.98949057
Charge
0
InChI
InChI=1S/C10H10BrNO2/c1-13-9-5-7(3-4-12)8(11)6-10(9)14-2/h5-6H,3H2,1-2H3
InChIKey
OYPMCZMEPRFUFJ-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(OC)c(cc1Br)OC
Isomeric Smiles
c1c(c(cc(c1CC#N)Br)OC)OC
Calculated Properties
JChem
Acid pKa
13.018664
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.122353
LogD (pH = 7.4)
2.1223521
Log P
2.122353
Molar Refractivity
56.8941
Polarizability
21.758717
Polar Surface Area
42.25
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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