Molecule

ID:6161

General Information
Structure
Molecular Formula
C₁₄H₁₄BNO₅S
Molecular Mass
319.14066
Exact Mass
319.06857395
Charge
0
InChI
InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKey
HQLQTGGLHBYZSA-ZDUSSCGKSA-N
Canonic Smiles
O=C(N[C@@H](c1cccc(c1)C(=O)O)B(O)O)Cc1cccs1
Isomeric Smiles
c1ccsc1CC(=O)N[C@H](B(O)O)c1cc(ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.031753
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.8202762
LogD (pH = 7.4)
-0.89581764
Log P
2.3004
Molar Refractivity
76.5311
Polarizability
30.932795
Polar Surface Area
106.86
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.22
LOG S
-4.03
Solubility (Water)
2.97e-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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