Molecule

ID:115119

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄O₂S
Molecular Mass
212.22902
Exact Mass
212.03679652
Charge
0
InChI
InChI=1S/C7H8N4O2S/c12-2-1-11-5-4(3-8-11)6(13)10-7(14)9-5/h3,12H,1-2H2,(H2,9,10,13,14)
InChIKey
ORKYZKHJOXOZQW-UHFFFAOYSA-N
Canonic Smiles
OCCn1ncc2c1nc(S)[nH]c2=O
Isomeric Smiles
c12c(c(=O)[nH]c(n1)S)cnn2CCO
Calculated Properties
JChem
Acid pKa
6.2262473
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.48150483
LogD (pH = 7.4)
-1.29729
Log P
-0.412599
Molar Refractivity
65.1072
Polarizability
19.250479
Polar Surface Area
79.51
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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