Molecule

ID:66937

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BCl₂NO₄
Molecular Mass
329.97156
Exact Mass
329.03929369
Charge
0
InChI
InChI=1S/C13H14BCl2NO4/c1-13(2,3)21-12(18)17-10-6-9(16)8(15)4-7(10)5-11(17)14(19)20/h4-6,19-20H,1-3H3
InChIKey
BRRPGLYHNRRPNX-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc2c(n1C(=O)OC(C)(C)C)cc(c(c2)Cl)Cl)O
Isomeric Smiles
n1(c(cc2cc(c(cc12)Cl)Cl)B(O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.209156
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.703657
LogD (pH = 7.4)
3.6421611
Log P
3.7045
Molar Refractivity
75.2524
Polarizability
32.511475
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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