Molecule

ID:117351

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃OS
Molecular Mass
197.25744
Exact Mass
197.06228299
Charge
0
InChI
InChI=1S/C8H11N3OS/c1-5(12)11-3-2-6-7(4-11)13-8(9)10-6/h2-4H2,1H3,(H2,9,10)
InChIKey
FNPABBLKLMLVLD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCc2c(C1)sc(n2)N
Isomeric Smiles
c12c(nc(s1)N)CCN(C2)C(=O)C
Calculated Properties
JChem
Acid pKa
16.546246
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.16787066
LogD (pH = 7.4)
-0.14252836
Log P
-0.1421949
Molar Refractivity
50.7699
Polarizability
18.992981
Polar Surface Area
59.22
Rotatable Bonds
0
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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