Molecule

ID:54572

General Information
Structure
Molecular Formula
C₁₂H₁₆BCl₂NO₃
Molecular Mass
303.97734
Exact Mass
303.06002914
Charge
0
InChI
InChI=1S/C12H16BCl2NO3/c1-11(2)12(3,4)19-13(18-11)9-7(14)6-8(17-5)10(15)16-9/h6H,1-5H3
InChIKey
YPSHJHYPCDOZHG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)c(nc1Cl)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1(c(nc(c(c1)OC)Cl)B1OC(C(O1)(C)C)(C)C)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.4411
LogD (pH = 7.4)
4.4411
Log P
4.4411
Molar Refractivity
71.0038
Polarizability
29.541624
Polar Surface Area
40.58
Rotatable Bonds
2
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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