Molecule

ID:32518

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂O₃
Molecular Mass
317.17898
Exact Mass
316.04225441
Charge
0
InChI
InChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(16)15-7-9-10(17-4)5-8(13)6-14-9/h5-6H,7H2,1-4H3,(H,15,16)
InChIKey
FTBWBVPCPVJBGF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)cnc1CNC(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)OC)CNC(=O)OC(C)(C)C)Br
Calculated Properties
JChem
Acid pKa
12.78147
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0658095
LogD (pH = 7.4)
2.0659885
Log P
2.0659924
Molar Refractivity
70.8113
Polarizability
27.807219
Polar Surface Area
60.45
Rotatable Bonds
5
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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