Molecule

ID:87973

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀BNO₂S
Molecular Mass
301.2115
Exact Mass
301.13078029
Charge
0
InChI
InChI=1S/C16H20BNO2S/c1-11-18-14(10-21-11)12-6-8-13(9-7-12)17-19-15(2,3)16(4,5)20-17/h6-10H,1-5H3
InChIKey
XCAUOIGPROQXRG-UHFFFAOYSA-N
Canonic Smiles
Cc1scc(n1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1C(C(OB1c1ccc(cc1)c1csc(n1)C)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.6165304
LogD (pH = 7.4)
4.616994
Log P
4.617
Molar Refractivity
80.1264
Polarizability
34.493916
Polar Surface Area
31.35
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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