Molecule

ID:12450

General Information
Structure
Molecular Formula
C₈H₉N₅O₂S
Molecular Mass
239.25436
Exact Mass
239.04769555
Charge
0
InChI
InChI=1S/C8H9N5O2S/c9-6-5-7(11-3-10-6)13-8(12-5)16-2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13)
InChIKey
NCFCRBQEUIJUNG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nc2c([nH]1)ncnc2N
Isomeric Smiles
[nH]1c2c(nc1SCCC(=O)O)c(ncn2)N
Calculated Properties
JChem
Acid pKa
3.6559966
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.5260391
LogD (pH = 7.4)
-2.8835175
Log P
-1.0946891
Molar Refractivity
59.6647
Polarizability
22.536573
Polar Surface Area
117.78
Rotatable Bonds
4
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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