Molecule

ID:69378

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NaO₄S
Molecular Mass
246.21495
Exact Mass
245.99627399
Charge
0
InChI
InChI=1S/C10H8O4S.Na/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9;/h1-6,11H,(H,12,13,14);/q;+1/p-1
InChIKey
ZPWQALCOMQRMRK-UHFFFAOYSA-M
Canonic Smiles
Oc1ccc2c(c1)ccc(c2)S(=O)(=O)[O-].[Na+]
Isomeric Smiles
[Na+].c1c(ccc2cc(ccc12)O)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.038457
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.53635466
LogD (pH = 7.4)
-0.53814214
Log P
1.8400639
Molar Refractivity
53.9899
Polarizability
22.918016
Polar Surface Area
77.43
Rotatable Bonds
1
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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