Molecule

ID:54548

General Information
Structure
Molecular Formula
C₁₁H₁₄BCl₂NO₂
Molecular Mass
273.95136
Exact Mass
273.04946445
Charge
0
InChI
InChI=1S/C11H14BCl2NO2/c1-10(2)11(3,4)17-12(16-10)8-5-7(13)6-15-9(8)14/h5-6H,1-4H3
InChIKey
LWZQWBPCOIYKQG-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cc(Cl)cnc1Cl
Isomeric Smiles
c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.9952
LogD (pH = 7.4)
3.9952
Log P
3.9952
Molar Refractivity
64.2271
Polarizability
26.96783
Polar Surface Area
31.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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