Molecule

ID:64790

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂BNO₄S
Molecular Mass
301.12538
Exact Mass
301.05800927
Charge
0
InChI
InChI=1S/C14H12BNO4S/c17-15(18)14-10-11-6-4-5-9-13(11)16(14)21(19,20)12-7-2-1-3-8-12/h1-10,17-18H
InChIKey
HXWLCYMHOULBJZ-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc2c(n1S(=O)(=O)c1ccccc1)cccc2)O
Isomeric Smiles
n1(c(cc2c1cccc2)B(O)O)S(=O)(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.656789
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9215991
LogD (pH = 7.4)
2.8986237
Log P
2.9219
Molar Refractivity
73.9636
Polarizability
32.461067
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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