Molecule

ID:116221

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c1-6(14)13-3-2-7-8(4-11)10(12)15-9(7)5-13/h2-3,5,12H2,1H3
InChIKey
ONWFDBVICXATKK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc2c1CCN(C2)C(=O)C
Isomeric Smiles
c1(c(sc2c1CCN(C2)C(=O)C)N)C#N
Calculated Properties
JChem
Acid pKa
19.095882
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.28747296
LogD (pH = 7.4)
0.287473
Log P
0.287473
Molar Refractivity
58.6533
Polarizability
21.690693
Polar Surface Area
70.12
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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