Molecule

ID:88460

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₂NaO₅S
Molecular Mass
270.23811
Exact Mass
270.02863674
Charge
0
InChI
InChI=1S/C8H12N2O5S.Na/c1-14-7-4-3-6(5-8(7)15-2)9-10-16(11,12)13;/h3-5,9-10H,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKey
YRVJVPCFOJVUKZ-UHFFFAOYSA-M
Canonic Smiles
COc1cc(ccc1OC)NNS(=O)(=O)[O-].[Na+]
Isomeric Smiles
O(c1c(cc(cc1)NNS(=O)(=O)[O-])OC)C.[Na+]
Calculated Properties
JChem
Acid pKa
-1.3856502
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.0059526
LogD (pH = 7.4)
-2.005948
Log P
0.3704326
Molar Refractivity
56.7915
Polarizability
22.330967
Polar Surface Area
99.72
Rotatable Bonds
4
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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