Molecule

ID:64011

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁BClNO₂
Molecular Mass
269.57534
Exact Mass
269.135387
Charge
0
InChI
InChI=1S/C13H20BNO2.ClH/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15;/h5-8H,9,15H2,1-4H3;1H
InChIKey
BZZYJHQGJDCCCZ-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)B1OC(C(O1)(C)C)(C)C.Cl
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1cc(CN)ccc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.27307886
LogD (pH = 7.4)
1.1108836
Log P
3.0176
Molar Refractivity
64.1865
Polarizability
27.377945
Polar Surface Area
44.48
Rotatable Bonds
2
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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