Molecule
ID:14382
General Information
Molecular Formula
C₈H₈N₂OS
Molecular Mass
180.22692
Exact Mass
180.03573389
Charge
0
InChI
InChI=1S/C8H8N2OS/c9-3-6-5-1-2-11-4-7(5)12-8(6)10/h1-2,4,10H2
InChIKey
XCCSOSJCWRZLPA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc2c1CCOC2
Isomeric Smiles
c1(c(sc2c1CCOC2)N)C#N
Calculated Properties
JChem
Acid pKa
19.209513
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.99495864
LogD (pH = 7.4)
0.99495864
Log P
0.99495864
Molar Refractivity
47.4065
Polarizability
17.406422
Polar Surface Area
59.04
Rotatable Bonds
0
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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