Molecule
ID:57701
General Information
Molecular Formula
C₈H₈N₂OS
Molecular Mass
180.22692
Exact Mass
180.03573389
Charge
0
InChI
InChI=1S/C8H8N2OS/c1-4-6(3-9)8(10)12-7(4)5(2)11/h10H2,1-2H3
InChIKey
QEDQQHKOQMBSJG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc(c1C)C(=O)C
Isomeric Smiles
c1(c(sc(c1C)C(=O)C)N)C#N
Calculated Properties
JChem
Acid pKa
15.575323
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1503623
LogD (pH = 7.4)
1.1503623
Log P
1.1503623
Molar Refractivity
47.9738
Polarizability
17.507719
Polar Surface Area
66.88
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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