Molecule

ID:71286

General Information
Structure
Molecular Formula
C₁₃H₁₈BClO₄
Molecular Mass
284.54362
Exact Mass
284.09866714
Charge
0
InChI
InChI=1S/C13H18BClO4/c1-12(2)13(3,4)19-14(18-12)8-6-9(15)11(16)10(7-8)17-5/h6-7,16H,1-5H3
InChIKey
XBEJPOZGAPQFPL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1O)Cl)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1cc(c(c(c1)OC)O)Cl
Calculated Properties
JChem
Acid pKa
7.711575
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.878647
LogD (pH = 7.4)
3.7092485
Log P
3.8813
Molar Refractivity
68.962
Polarizability
29.03948
Polar Surface Area
47.92
Rotatable Bonds
2
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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