Molecule

ID:92636

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BClO₂
Molecular Mass
252.54482
Exact Mass
252.1088379
Charge
0
InChI
InChI=1S/C13H18BClO2/c1-9-6-7-10(11(15)8-9)14-16-12(2,3)13(4,5)17-14/h6-8H,1-5H3
InChIKey
JQGJYYVZYCVUFV-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)Cl)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1B(c2ccc(cc2Cl)C)OC(C1(C)C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.8856
LogD (pH = 7.4)
4.8856
Log P
4.8856
Molar Refractivity
65.5591
Polarizability
27.635313
Polar Surface Area
18.46
Rotatable Bonds
1
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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