Molecule

ID:87791

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉BN₂O₄S
Molecular Mass
346.20906
Exact Mass
346.1158585
Charge
0
InChI
InChI=1S/C16H19BN2O4S/c1-11-7-12(2)16(13(3)8-11)24(22,23)19-18-10-14-5-4-6-15(9-14)17(20)21/h4-10,19-21H,1-3H3
InChIKey
CNCIYFHRILXDLV-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1)C)S(=O)(=O)N/N=C/c1cccc(c1)B(O)O
Isomeric Smiles
O=S(=O)(c1c(cc(cc1C)C)C)N/N=C/c1cccc(c1)B(O)O
Calculated Properties
JChem
Acid pKa
8.669435
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
4.219945
LogD (pH = 7.4)
4.200682
Log P
4.2202
Molar Refractivity
90.9841
Polarizability
36.2609
Polar Surface Area
98.99
Rotatable Bonds
4
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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