Molecule

ID:50799

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrNO
Molecular Mass
262.10202
Exact Mass
260.97892588
Charge
0
InChI
InChI=1S/C12H8BrNO/c1-15-12-9(7-14)6-8-4-2-3-5-10(8)11(12)13/h2-6H,1H3
InChIKey
RMKJLJCVFPDJPW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2ccccc2c(c1OC)Br
Isomeric Smiles
c1(c(c(c2c(c1)cccc2)Br)OC)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4299002
LogD (pH = 7.4)
3.4299002
Log P
3.4299002
Molar Refractivity
62.3158
Polarizability
24.872263
Polar Surface Area
33.02
Rotatable Bonds
1
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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