Molecule

ID:5711

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄O₂S₂
Molecular Mass
280.32612
Exact Mass
280.00886752
Charge
0
InChI
InChI=1S/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16)
InChIKey
KGMVTZZDGKDTEU-UHFFFAOYSA-N
Canonic Smiles
NS(=O)(=O)c1ccc2c(c1)nc([nH]2)c1cscn1
Isomeric Smiles
c1scnc1c1[nH]c2ccc(S(=O)(=O)N)cc2n1
Calculated Properties
JChem
Acid pKa
9.286808
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.934275
LogD (pH = 7.4)
0.93000877
Log P
0.93494815
Molar Refractivity
77.0644
Polarizability
28.00131
Polar Surface Area
101.73
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.31
LOG S
-2.91
Solubility (Water)
3.46e-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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