Molecule

ID:115296

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃OS
Molecular Mass
181.21498
Exact Mass
181.03098286
Charge
0
InChI
InChI=1S/C7H7N3OS/c1-3-6-5(7(11)10-9-3)8-4(2)12-6/h1-2H3,(H,10,11)
InChIKey
GTXGWRSFORCVNW-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(s1)c(C)n[nH]c2=O
Isomeric Smiles
c12c(sc(n1)C)c(n[nH]c2=O)C
Calculated Properties
JChem
Acid pKa
10.418979
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.13517672
LogD (pH = 7.4)
0.13481323
Log P
0.13518135
Molar Refractivity
45.0575
Polarizability
16.505014
Polar Surface Area
54.35
Rotatable Bonds
0
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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