Molecule
ID:26356
General Information
Molecular Formula
C₉H₁₁N₃OS
Molecular Mass
209.26814
Exact Mass
209.06228299
Charge
0
InChI
InChI=1S/C9H11N3OS/c1-5-6(4-10)8(11)14-7(5)9(13)12(2)3/h11H2,1-3H3
InChIKey
ZWMYVHMLPWMQOR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc(c1C)C(=O)N(C)C
Isomeric Smiles
c1(sc(c(c1C)C#N)N)C(=O)N(C)C
Calculated Properties
JChem
Acid pKa
18.022697
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8907072
LogD (pH = 7.4)
0.8907072
Log P
0.8907072
Molar Refractivity
56.4428
Polarizability
20.306879
Polar Surface Area
70.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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