Molecule

ID:33017

General Information
Structure
Molecular Formula
C₁₁H₁₄BrClN₂O₂
Molecular Mass
321.59806
Exact Mass
319.99271738
Charge
0
InChI
InChI=1S/C11H14BrClN2O2/c1-11(2,3)17-10(16)14-6-7-4-5-8(12)15-9(7)13/h4-5H,6H2,1-3H3,(H,14,16)
InChIKey
ZPJUAFUDQXGVRA-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1ccc(nc1Cl)Br
Isomeric Smiles
c1c(nc(c(c1)CNC(=O)OC(C)(C)C)Cl)Br
Calculated Properties
JChem
Acid pKa
12.449537
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1719356
LogD (pH = 7.4)
3.1719322
Log P
3.1719358
Molar Refractivity
71.5786
Polarizability
27.323748
Polar Surface Area
51.22
Rotatable Bonds
4
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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