Molecule

ID:54795

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂OS
Molecular Mass
168.21622
Exact Mass
168.03573389
Charge
0
InChI
InChI=1S/C7H8N2OS/c1-4-2-5-6(10)8-3-9-7(5)11-4/h2-3,5,7H,1H3,(H,8,9,10)
InChIKey
YTFKDBYDGNHOSM-UHFFFAOYSA-N
Canonic Smiles
CC1=CC2C(S1)N=CNC2=O
Isomeric Smiles
C12C(N=CNC1=O)SC(=C2)C
Calculated Properties
JChem
Acid pKa
13.580022
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.20076744
LogD (pH = 7.4)
-0.08506368
Log P
-0.0833677
Molar Refractivity
45.4394
Polarizability
16.957575
Polar Surface Area
41.46
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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