Molecule

ID:6162

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BNO₃S
Molecular Mass
275.13116
Exact Mass
275.07874471
Charge
0
InChI
InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1
InChIKey
LGJCDEZMANATFA-ZDUSSCGKSA-N
Canonic Smiles
O=C(N[C@@H](c1ccccc1)B(O)O)Cc1cccs1
Isomeric Smiles
c1ccsc1CC(=O)N[C@H](B(O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.723657
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.7845
LogD (pH = 7.4)
2.784498
Log P
2.7845
Molar Refractivity
69.2749
Polarizability
28.53631
Polar Surface Area
69.56
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.78
LOG S
-3.87
Solubility (Water)
3.73e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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