Molecule

ID:89107

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀BNO₃S
Molecular Mass
269.1681
Exact Mass
269.12569491
Charge
0
InChI
InChI=1S/C12H20BNO3S/c1-8(2)15-10-14-7-9(18-10)13-16-11(3,4)12(5,6)17-13/h7-8H,1-6H3
InChIKey
KGNZRFJWPICBLG-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ncc(s1)B1OC(C(O1)(C)C)(C)C)C
Isomeric Smiles
B1(c2cnc(s2)OC(C)C)OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.5875998
LogD (pH = 7.4)
3.5876
Log P
3.5876
Molar Refractivity
65.1853
Polarizability
28.029884
Polar Surface Area
40.58
Rotatable Bonds
3
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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