Molecule

ID:87903

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂BNO₄S
Molecular Mass
301.12538
Exact Mass
301.05800927
Charge
0
InChI
InChI=1S/C14H12BNO4S/c17-15(18)12-6-7-14-11(10-12)8-9-16(14)21(19,20)13-4-2-1-3-5-13/h1-10,17-18H
InChIKey
QBWYPMYEBNWOFW-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)ccn2S(=O)(=O)c1ccccc1)O
Isomeric Smiles
n1(c2ccc(cc2cc1)B(O)O)S(=O)(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.700395
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9789279
LogD (pH = 7.4)
2.9580932
Log P
2.9792
Molar Refractivity
74.7103
Polarizability
32.454205
Polar Surface Area
79.53
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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