Molecule

ID:15526

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃OS
Molecular Mass
181.21498
Exact Mass
181.03098286
Charge
0
InChI
InChI=1S/C7H7N3OS/c1-12-7-9-5-4(2-3-8-5)6(11)10-7/h2-3H,1H3,(H2,8,9,10,11)
InChIKey
YLZXOIATWSHVDK-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(O)c2c(n1)[nH]cc2
Isomeric Smiles
c1(nc2c(c(n1)O)cc[nH]2)SC
Calculated Properties
JChem
Acid pKa
12.608622
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.11298
LogD (pH = 7.4)
2.1138413
Log P
2.113855
Molar Refractivity
48.7607
Polarizability
18.619997
Polar Surface Area
61.8
Rotatable Bonds
1
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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