Molecule

ID:37579

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₅S
Molecular Mass
336.32318
Exact Mass
336.0528405
Charge
0
InChI
InChI=1S/C13H12N4O5S/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)
InChIKey
LXJSJIXZOAMHTG-UHFFFAOYSA-N
Canonic Smiles
Cn1c2[nH]c(nc2c(=O)n(c1=O)C)c1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
n1(c(=O)n(c2c(c1=O)nc([nH]2)c1ccc(cc1)S(=O)(=O)O)C)C
Calculated Properties
JChem
Acid pKa
-2.3468754
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.9794009
LogD (pH = 7.4)
-1.9795575
Log P
-2.26381
Molar Refractivity
89.3489
Polarizability
30.997427
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
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Molecule Details
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References
Bioactivity
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