Molecule

ID:36711

General Information
Structure
Molecular Formula
C₇H₁₀N₄O₂S
Molecular Mass
214.2449
Exact Mass
214.05244658
Charge
0
InChI
InChI=1S/C7H10N4O2S/c1-2-13-5(12)3-14-7-10-4-9-6(8)11-7/h4H,2-3H2,1H3,(H2,8,9,10,11)
InChIKey
CFQJXFZTZOIWNN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CSc1ncnc(n1)N
Isomeric Smiles
n1cnc(nc1N)SCC(=O)OCC
Calculated Properties
JChem
Acid pKa
15.412878
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.68083566
LogD (pH = 7.4)
0.6819327
Log P
0.6819467
Molar Refractivity
55.6228
Polarizability
20.10647
Polar Surface Area
90.99
Rotatable Bonds
5
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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