Molecule

ID:108868

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂NNaO₃S
Molecular Mass
321.32615
Exact Mass
321.04355853
Charge
0
InChI
InChI=1S/C16H13NO3S.Na/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;/h1-11,17H,(H,18,19,20);/q;+1/p-1
InChIKey
VUSNMYYVKMGHEH-UHFFFAOYSA-M
Canonic Smiles
[O-]S(=O)(=O)c1cccc2c1c(ccc2)Nc1ccccc1.[Na+]
Isomeric Smiles
c1ccc(cc1)Nc1cccc2c1c(ccc2)S(=O)(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
-2.0288842
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2071737
LogD (pH = 7.4)
1.2071565
Log P
2.1060174
Molar Refractivity
80.4952
Polarizability
33.049885
Polar Surface Area
69.23
Rotatable Bonds
3
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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