Molecule

ID:72042

General Information
Structure
Molecular Formula
C₁₁H₈NNaO₃S
Molecular Mass
257.24089
Exact Mass
257.0122584
Charge
0
InChI
InChI=1S/C11H9NO3S.Na/c1-15-8-5-3-2-4-7(8)9-6-12-10(16-9)11(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1
InChIKey
MSLVOLNGEADPMR-UHFFFAOYSA-M
Canonic Smiles
COc1ccccc1c1cnc(s1)C(=O)[O-].[Na+]
Isomeric Smiles
c1(sc(cn1)c1c(OC)cccc1)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
2.9646873
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.34265727
LogD (pH = 7.4)
-1.325384
Log P
2.1534266
Molar Refractivity
70.2204
Polarizability
23.82901
Polar Surface Area
62.25
Rotatable Bonds
3
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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