Molecule

ID:90545

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂O
Molecular Mass
253.09526
Exact Mass
251.98982492
Charge
0
InChI
InChI=1S/C10H9BrN2O/c1-7-12-10(14-13-7)9-5-3-2-4-8(9)6-11/h2-5H,6H2,1H3
InChIKey
GTXIOLDSSMKRDR-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccccc1c1onc(n1)C
Isomeric Smiles
n1c(nc(o1)c1c(cccc1)CBr)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0716145
LogD (pH = 7.4)
3.0716147
Log P
3.0716147
Molar Refractivity
69.2505
Polarizability
22.028776
Polar Surface Area
38.92
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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