Molecule

ID:132876

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₄O₆S
Molecular Mass
354.33846
Exact Mass
354.06340519
Charge
0
InChI
InChI=1S/C13H12N4O5S.H2O/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22;/h3-6H,1-2H3,(H,14,15)(H,20,21,22);1H2
InChIKey
AYQOEZBHENEBEJ-UHFFFAOYSA-N
Canonic Smiles
Cn1c2nc([nH]c2c(=O)n(c1=O)C)c1ccc(cc1)S(=O)(=O)O.O
Isomeric Smiles
Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)c1ccc(cc1)S(=O)(=O)O.O
Calculated Properties
JChem
Acid pKa
-2.4184763
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.9485081
LogD (pH = 7.4)
-2.2991858
Log P
-1.5921456
Molar Refractivity
90.6586
Polarizability
30.998323
Polar Surface Area
123.67
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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