Molecule

ID:75784

General Information
Structure
Molecular Formula
C₁₆H₁₄BNO₄S
Molecular Mass
327.16266
Exact Mass
327.07365933
Charge
0
InChI
InChI=1S/C16H14BNO4S/c19-17(20)13-8-10-14(11-9-13)23(21,22)18-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,18-20H
InChIKey
UOKSWRGMRNZXCO-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)S(=O)(=O)Nc1cccc2c1cccc2)O
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)B(O)O)Nc1c2c(ccc1)cccc2
Calculated Properties
JChem
Acid pKa
7.2132964
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.1956437
LogD (pH = 7.4)
2.8277624
Log P
3.2034
Molar Refractivity
83.8859
Polarizability
35.894394
Polar Surface Area
86.63
Rotatable Bonds
3
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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