Molecule

ID:69065

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁BN₂O₂
Molecular Mass
248.12904
Exact Mass
248.16960832
Charge
0
InChI
InChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)10-8-15-16(9-10)11-6-5-7-11/h8-9,11H,5-7H2,1-4H3
InChIKey
OBCTWWFLJFCNPC-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cnn(c1)C1CCC1
Isomeric Smiles
n1(ncc(c1)B1OC(C(O1)(C)C)(C)C)C1CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9667702
LogD (pH = 7.4)
2.9667997
Log P
2.9668
Molar Refractivity
76.4287
Polarizability
27.372026
Polar Surface Area
36.28
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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