Molecule

ID:4361

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₃NaO₄S
Molecular Mass
333.33861
Exact Mass
333.07592129
Charge
0
InChI
InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1
InChIKey
DJGAAPFSPWAYTJ-UHFFFAOYSA-M
Canonic Smiles
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)[O-].[Na+]
Isomeric Smiles
S(=O)(=O)([O-])CN(c1c(n(n(c1=O)c1ccccc1)C)C)C.[Na+]
Calculated Properties
JChem
LogD (pH = 7.4)
-2.25
LogD (pH = 5.5)
-2.25
Log P
-0.82
Rotatable Bonds
4
H Donor
0
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
-1.42
Polar Surface Area
83.99
Polarizability
31.11
Molar Refractivity
78.92
LOG S
-1.02
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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