Molecule

ID:44874

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BrN₂O₂
Molecular Mass
287.153
Exact Mass
286.03168973
Charge
0
InChI
InChI=1S/C11H15BrN2O2/c1-11(2,3)10(15)14-8-5-7(16-4)6-13-9(8)12/h5-6H,1-4H3,(H,14,15)
InChIKey
ICUMHDBWIKRSGC-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(c(c1)NC(=O)C(C)(C)C)Br
Isomeric Smiles
c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)OC
Calculated Properties
JChem
Acid pKa
11.54124
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6094198
LogD (pH = 7.4)
2.6093936
Log P
2.6094236
Molar Refractivity
67.3947
Polarizability
25.277199
Polar Surface Area
51.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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