Molecule

ID:10981

General Information
Structure
MolImage
Molecular Formula
C₉H₆NNaO₃S
Molecular Mass
231.20361
Exact Mass
230.99660834
Charge
0
InChI
InChI=1S/C9H7NO3S.Na/c1-13-5-2-3-6-7(4-5)14-8(10-6)9(11)12;/h2-4H,1H3,(H,11,12);/q;+1/p-1
InChIKey
MFHMJBIDQHWWQU-UHFFFAOYSA-M
Canonic Smiles
COc1ccc2c(c1)sc(n2)C(=O)[O-].[Na+]
Isomeric Smiles
c1(nc2c(s1)cc(cc2)OC)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
2.9430678
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.5245989
LogD (pH = 7.4)
-1.4902018
Log P
1.9909283
Molar Refractivity
61.1624
Polarizability
20.40228
Polar Surface Area
62.25
Rotatable Bonds
2
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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