Molecule

ID:65012

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O₂
Molecular Mass
281.10536
Exact Mass
279.98473954
Charge
0
InChI
InChI=1S/C11H9BrN2O2/c1-16-11(15)10-6-9(13-14-10)7-4-2-3-5-8(7)12/h2-6H,1H3,(H,13,14)
InChIKey
FZYWALYUEMDSIG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n[nH]c(c1)c1ccccc1Br
Isomeric Smiles
[nH]1nc(cc1c1ccccc1Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.152132
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8026416
LogD (pH = 7.4)
2.7953062
Log P
2.8027363
Molar Refractivity
64.0352
Polarizability
25.282734
Polar Surface Area
54.98
Rotatable Bonds
3
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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