Molecule

ID:90572

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BBrNO₄
Molecular Mass
339.9775
Exact Mass
339.02775037
Charge
0
InChI
InChI=1S/C13H15BBrNO4/c1-13(2,3)20-12(17)16-10-6-4-5-9(15)8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
InChIKey
WWSBCMYHAIKIPV-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc2c(n1C(=O)OC(C)(C)C)cccc2Br)O
Isomeric Smiles
n1(c2c(c(ccc2)Br)cc1B(O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.191422
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4594219
LogD (pH = 7.4)
3.395547
Log P
3.4603
Molar Refractivity
73.2656
Polarizability
31.471132
Polar Surface Area
71.69
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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