Molecule

ID:78280

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BCl₂O₃
Molecular Mass
274.93612
Exact Mass
274.03348004
Charge
0
InChI
InChI=1S/C11H13BCl2O3/c1-11(2)5-16-12(17-6-11)7-3-8(13)10(15)9(14)4-7/h3-4,15H,5-6H2,1-2H3
InChIKey
UOJVAXKSQOASMU-UHFFFAOYSA-N
Canonic Smiles
CC1(C)COB(OC1)c1cc(Cl)c(c(c1)Cl)O
Isomeric Smiles
Clc1cc(cc(c1O)Cl)B1OCC(CO1)(C)C
Calculated Properties
JChem
Acid pKa
5.6803284
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.609989
LogD (pH = 7.4)
3.157272
Log P
4.8294
Molar Refractivity
62.8143
Polarizability
26.59908
Polar Surface Area
38.69
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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