Molecule

ID:113984

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂O
Molecular Mass
253.09526
Exact Mass
251.98982492
Charge
0
InChI
InChI=1S/C10H9BrN2O/c1-5-7-3-4-8(14)13-10(7)12-6(2)9(5)11/h3-4H,1-2H3,(H,12,13,14)
InChIKey
RWSAGRFNLWDYCF-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(n1)nc(c(c2C)Br)C
Isomeric Smiles
c12nc(c(c(c2ccc(n1)O)C)Br)C
Calculated Properties
JChem
Acid pKa
10.4288025
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9426606
LogD (pH = 7.4)
2.942268
Log P
2.942669
Molar Refractivity
58.9451
Polarizability
22.303183
Polar Surface Area
46.01
Rotatable Bonds
0
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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