Molecule

ID:71260

General Information
Structure
Molecular Formula
C₁₃H₁₅BClNO₄
Molecular Mass
295.5265
Exact Mass
295.07826605
Charge
0
InChI
InChI=1S/C13H15BClNO4/c1-13(2,3)20-12(17)16-10-7-9(15)5-4-8(10)6-11(16)14(18)19/h4-7,18-19H,1-3H3
InChIKey
AHUWHEZTYPWOCY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)n(C(=O)OC(C)(C)C)c(c2)B(O)O
Isomeric Smiles
n1(c(cc2c1cc(cc2)Cl)B(O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.205184
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1856492
LogD (pH = 7.4)
3.123628
Log P
3.1865
Molar Refractivity
70.4476
Polarizability
30.57532
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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