Molecule

ID:120357

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀NNaO₅S
Molecular Mass
291.25557
Exact Mass
291.01773771
Charge
0
InChI
InChI=1S/C11H11NO5S.Na/c1-7-4-11(13)17-10-5-8(2-3-9(7)10)12-6-18(14,15)16;/h2-5,12H,6H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKey
CMIXPEKWARLEBM-UHFFFAOYSA-M
Canonic Smiles
O=c1cc(C)c2c(o1)cc(cc2)NCS(=O)(=O)[O-].[Na+]
Isomeric Smiles
S(=O)(=O)(CNc1cc2oc(=O)cc(c2cc1)C)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
-1.2307569
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8439125
LogD (pH = 7.4)
-1.8438851
Log P
-0.6930547
Molar Refractivity
64.8329
Polarizability
25.13759
Polar Surface Area
95.53
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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