Molecule

ID:80566

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO
Molecular Mass
238.08062
Exact Mass
236.97892588
Charge
0
InChI
InChI=1S/C10H8BrNO/c11-6-9-10(13-7-12-9)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey
WHYSMAZUGYWNJN-UHFFFAOYSA-N
Canonic Smiles
BrCc1ncoc1c1ccccc1
Isomeric Smiles
n1coc(c1CBr)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.336571
LogD (pH = 7.4)
2.336573
Log P
2.336573
Molar Refractivity
54.1093
Polarizability
21.72325
Polar Surface Area
26.03
Rotatable Bonds
2
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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