Molecule

ID:37189

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrNO₂
Molecular Mass
256.0959
Exact Mass
254.98949057
Charge
0
InChI
InChI=1S/C10H10BrNO2/c1-3-14-10-4-7(6-12)8(11)5-9(10)13-2/h4-5H,3H2,1-2H3
InChIKey
AFKFWWUTJQDQTI-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(C#N)c(cc1OC)Br
Isomeric Smiles
c1(c(cc(c(c1)Br)C#N)OCC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.63956
LogD (pH = 7.4)
2.63956
Log P
2.63956
Molar Refractivity
57.0774
Polarizability
21.89859
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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