Molecule

ID:76048

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO
Molecular Mass
238.08062
Exact Mass
236.97892588
Charge
0
InChI
InChI=1S/C10H8BrNO/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
ANRMBFFXQKJEIS-UHFFFAOYSA-N
Canonic Smiles
BrCc1onc(c1)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)cc(o1)CBr
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.063605
LogD (pH = 7.4)
3.0636053
Log P
3.0636053
Molar Refractivity
54.9921
Polarizability
21.723074
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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