Molecule

ID:80513

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂BNO₄S
Molecular Mass
301.12538
Exact Mass
301.05800927
Charge
0
InChI
InChI=1S/C14H12BNO4S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10,17-18H
InChIKey
YKTZLHLBQGCFQX-UHFFFAOYSA-N
Canonic Smiles
OB(c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1)O
Isomeric Smiles
n1(S(=O)(=O)c2ccccc2)cc(c2ccccc12)B(O)O
Calculated Properties
JChem
Acid pKa
8.390136
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9786441
LogD (pH = 7.4)
2.9371147
Log P
2.9792
Molar Refractivity
74.7103
Polarizability
32.46053
Polar Surface Area
79.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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