Molecule

ID:32530

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BClINO₂
Molecular Mass
365.40283
Exact Mass
364.98508477
Charge
0
InChI
InChI=1S/C11H14BClINO2/c1-10(2)11(3,4)17-12(16-10)8-7(14)5-6-15-9(8)13/h5-6H,1-4H3
InChIKey
YREHTQZLXDCHCP-UHFFFAOYSA-N
Canonic Smiles
Ic1ccnc(c1B1OC(C(O1)(C)C)(C)C)Cl
Isomeric Smiles
c1cnc(c(c1I)B1OC(C(O1)(C)C)(C)C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.4677997
LogD (pH = 7.4)
4.4678
Log P
4.4678
Molar Refractivity
72.7848
Polarizability
30.250668
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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