Molecule

ID:4703

General Information
Structure
Molecular Formula
C₈H₈N₄O₄S₃
Molecular Mass
320.36852
Exact Mass
319.97076776
Charge
0
InChI
InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)
InChIKey
PWDGTQXZLNDOKS-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1ccccc1)Nc1nnc(s1)S(=O)(=O)N
Isomeric Smiles
c1ccccc1S(=O)(=O)Nc1sc(nn1)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
5.2680144
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.15238097
LogD (pH = 7.4)
-1.1324797
Log P
0.21048796
Molar Refractivity
69.3259
Polarizability
27.725567
Polar Surface Area
132.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.26
LOG S
-2.86
Solubility (Water)
4.38e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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