Molecule

ID:101203

General Information
Structure
Molecular Formula
C₁₀H₉BrN₂O
Molecular Mass
253.09526
Exact Mass
251.98982492
Charge
0
InChI
InChI=1S/C10H9BrN2O/c1-7-12-10(13-14-7)9-4-2-8(6-11)3-5-9/h2-5H,6H2,1H3
InChIKey
BMXSEDLZMUPKSH-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1)c1noc(n1)C
Isomeric Smiles
n1c(noc1C)c1ccc(cc1)CBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0716147
LogD (pH = 7.4)
3.0716147
Log P
3.0716147
Molar Refractivity
69.3763
Polarizability
22.026388
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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