Molecule

ID:45104

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O₃
Molecular Mass
261.07266
Exact Mass
259.97965416
Charge
0
InChI
InChI=1S/C8H9BrN2O3/c1-10-6-5(9)3-4(8(12)13)7(11-6)14-2/h3H,1-2H3,(H,10,11)(H,12,13)
InChIKey
KCUTXWXZBFIPBB-UHFFFAOYSA-N
Canonic Smiles
COc1nc(NC)c(cc1C(=O)O)Br
Isomeric Smiles
c1(c(nc(c(c1)Br)NC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.514688
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6575409
LogD (pH = 7.4)
-1.1124148
Log P
1.6859308
Molar Refractivity
56.0641
Polarizability
20.363514
Polar Surface Area
71.45
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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