Molecule

ID:44907

General Information
Structure
Molecular Formula
C₁₁H₁₅BrN₂O₂
Molecular Mass
287.153
Exact Mass
286.03168973
Charge
0
InChI
InChI=1S/C11H15BrN2O2/c1-11(2,3)10(16)14-8-4-7(6-15)5-13-9(8)12/h4-5,15H,6H2,1-3H3,(H,14,16)
InChIKey
JTCXLOHRNWOXLT-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(c(c1)NC(=O)C(C)(C)C)Br
Isomeric Smiles
c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)CO
Calculated Properties
JChem
Acid pKa
11.67778
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9997416
LogD (pH = 7.4)
1.9997232
Log P
1.999745
Molar Refractivity
67.7474
Polarizability
25.218407
Polar Surface Area
62.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation