Molecule

ID:13330

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₅O₂S
Molecular Mass
253.28094
Exact Mass
253.06334562
Charge
0
InChI
InChI=1S/C9H11N5O2S/c1-2-4(8(15)16)17-9-13-5-6(10)11-3-12-7(5)14-9/h3-4H,2H2,1H3,(H,15,16)(H3,10,11,12,13,14)
InChIKey
USXGXECUDHKQHW-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Sc1nc2c([nH]1)ncnc2N
Isomeric Smiles
c12c(nc([nH]1)SC(C(=O)O)CC)c(ncn2)N
Calculated Properties
JChem
Acid pKa
3.5626261
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.9650009
LogD (pH = 7.4)
-2.2643766
Log P
-0.50667083
Molar Refractivity
64.0816
Polarizability
24.363817
Polar Surface Area
117.78
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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