Molecule

ID:115918

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O₃S
Molecular Mass
226.21254
Exact Mass
226.01606107
Charge
0
InChI
InChI=1S/C7H6N4O3S/c12-4-1-2-11(6(13)8-4)3-5-9-10-7(15)14-5/h1-2H,3H2,(H,10,15)(H,8,12,13)
InChIKey
UHHBVNANOJSTPD-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)Cn1ccc(=O)[nH]c1=O
Isomeric Smiles
c1(=O)[nH]c(=O)ccn1Cc1oc(nn1)S
Calculated Properties
JChem
Acid pKa
6.5986686
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1070797
LogD (pH = 7.4)
-1.8494004
Log P
-1.0750785
Molar Refractivity
53.2143
Polarizability
19.409727
Polar Surface Area
88.33
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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