Molecule

ID:61673

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₂
Molecular Mass
244.0852
Exact Mass
242.98949057
Charge
0
InChI
InChI=1S/C9H10BrNO2/c1-5-7(6(2)12)4-8(10)9(11-5)13-3/h4H,1-3H3
InChIKey
ISOWAXNWRAJQDT-UHFFFAOYSA-N
Canonic Smiles
COc1nc(C)c(cc1Br)C(=O)C
Isomeric Smiles
n1c(c(cc(c1C)C(=O)C)Br)OC
Calculated Properties
JChem
Acid pKa
15.819133
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6501179
LogD (pH = 7.4)
1.6501298
Log P
1.6501299
Molar Refractivity
53.2949
Polarizability
20.367567
Polar Surface Area
39.19
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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