Molecule

ID:65589

General Information
Structure
MolImage
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)8-7(14)6-16-10(15)9(8)17-5/h6H,1-5H3
InChIKey
AOMBAVWJLXHKGT-UHFFFAOYSA-N
Canonic Smiles
COc1c(Cl)ncc(c1B1OC(C(O1)(C)C)(C)C)Cl
Isomeric Smiles
c1(cnc(c(c1B1OC(C(O1)(C)C)(C)C)OC)Cl)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.7425
LogD (pH = 7.4)
3.7425
Log P
3.7425
Molar Refractivity
70.6903
Polarizability
29.540752
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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