Molecule

ID:101220

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄BNO₂
Molecular Mass
273.17826
Exact Mass
273.19000941
Charge
0
InChI
InChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)13-8-7-9-14(12-13)18-10-5-6-11-18/h7-9,12H,5-6,10-11H2,1-4H3
InChIKey
ATWXYVDFJLESJV-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cccc(c1)N1CCCC1
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1cc(N2CCCC2)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.4813733
LogD (pH = 7.4)
4.4902854
Log P
4.4904
Molar Refractivity
77.6827
Polarizability
31.785784
Polar Surface Area
21.7
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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