Molecule

ID:10956

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₅O₂S
Molecular Mass
225.22778
Exact Mass
225.03204549
Charge
0
InChI
InChI=1S/C7H7N5O2S/c8-5-4-6(10-2-9-5)12-7(11-4)15-1-3(13)14/h2H,1H2,(H,13,14)(H3,8,9,10,11,12)
InChIKey
ZQNGOBASIKAMLN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2c([nH]1)ncnc2N
Isomeric Smiles
[nH]1c2c(nc1SCC(=O)O)c(ncn2)N
Calculated Properties
JChem
Acid pKa
3.4197187
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.1838286
LogD (pH = 7.4)
-3.4142766
Log P
-1.6505144
Molar Refractivity
55.0637
Polarizability
20.716295
Polar Surface Area
117.78
Rotatable Bonds
3
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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