Molecule

ID:87571

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇BN₂O₂
Molecular Mass
220.07588
Exact Mass
220.13830819
Charge
0
InChI
InChI=1S/C11H17BN2O2/c1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8/h5-7H,13H2,1-4H3
InChIKey
DAISWHFZWZZBBD-UHFFFAOYSA-N
Canonic Smiles
Nc1cncc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1B(c2cncc(c2)N)OC(C1(C)C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7798116
LogD (pH = 7.4)
1.8049678
Log P
1.8053
Molar Refractivity
58.2566
Polarizability
24.24174
Polar Surface Area
57.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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