Molecule

ID:12481

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₅O₂S
Molecular Mass
239.25436
Exact Mass
239.04769555
Charge
0
InChI
InChI=1S/C8H9N5O2S/c1-3(7(14)15)16-8-12-4-5(9)10-2-11-6(4)13-8/h2-3H,1H3,(H,14,15)(H3,9,10,11,12,13)
InChIKey
UJWQVAHCSWZSHX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1nc2c([nH]1)ncnc2N)C
Isomeric Smiles
c1([nH]c2c(n1)c(ncn2)N)SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.4643514
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.5688846
LogD (pH = 7.4)
-2.8102095
Log P
-1.0916395
Molar Refractivity
59.5576
Polarizability
22.538774
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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