Molecule

ID:102252

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄O₃S
Molecular Mass
268.29228
Exact Mass
268.06301126
Charge
0
InChI
InChI=1S/C10H12N4O3S/c15-2-6-5(16)1-7(17-6)14-4-13-8-9(14)11-3-12-10(8)18/h3-7,15-16H,1-2H2,(H,11,12,18)/t5-,6+,7+/m0/s1
InChIKey
WACLJMMBCDNRJE-RRKCRQDMSA-N
Canonic Smiles
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2S
Isomeric Smiles
Sc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H](O)C1)CO
Calculated Properties
JChem
Acid pKa
7.4960904
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.27759314
LogD (pH = 7.4)
-0.5110426
Log P
-0.26819268
Molar Refractivity
64.9943
Polarizability
25.768879
Polar Surface Area
93.29
Rotatable Bonds
2
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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