Molecule

ID:114080

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O₂
Molecular Mass
281.10536
Exact Mass
279.98473954
Charge
0
InChI
InChI=1S/C11H9BrN2O2/c1-14-10(11(15)16)6-9(13-14)7-3-2-4-8(12)5-7/h2-6H,1H3,(H,15,16)
InChIKey
GTQOCIVSRQYCAK-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1nn(c(c1)C(=O)O)C
Isomeric Smiles
c1(n(nc(c1)c1cc(Br)ccc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.276923
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.57084537
LogD (pH = 7.4)
-0.65141726
Log P
2.7805183
Molar Refractivity
74.4821
Polarizability
24.969275
Polar Surface Area
55.12
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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