Molecule

ID:66961

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO
Molecular Mass
238.08062
Exact Mass
236.97892588
Charge
0
InChI
InChI=1S/C10H8BrNO/c1-13-10-8-5-3-2-4-7(8)9(11)6-12-10/h2-6H,1H3
InChIKey
BQMVHRXGXCDQEW-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(c2c1cccc2)Br
Isomeric Smiles
c1(ncc(c2ccccc12)Br)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9505231
LogD (pH = 7.4)
2.9505882
Log P
2.950589
Molar Refractivity
54.7508
Polarizability
22.162403
Polar Surface Area
22.12
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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