Molecule

ID:89916

General Information
Structure
Molecular Formula
C₁₄H₂₁BClNO₄
Molecular Mass
313.58484
Exact Mass
313.12521624
Charge
0
InChI
InChI=1S/C14H20BNO4.ClH/c1-13(2)14(3,4)20-15(19-13)10-7-6-9(8-11(10)16)12(17)18-5;/h6-8H,16H2,1-5H3;1H
InChIKey
HEBCDUUNEDAXAA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)N)B1OC(C(O1)(C)C)(C)C.Cl
Isomeric Smiles
B1(c2c(cc(cc2)C(=O)OC)N)OC(C(O1)(C)C)(C)C.Cl
Calculated Properties
JChem
Acid pKa
19.819271
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2647462
LogD (pH = 7.4)
3.2647994
Log P
3.2648
Molar Refractivity
72.4388
Polarizability
29.567211
Polar Surface Area
70.78
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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