Molecule

ID:66903

General Information
Structure
MolImage
Molecular Formula
C₈H₄N₂OS
Molecular Mass
176.19516
Exact Mass
176.00443376
Charge
0
InChI
InChI=1S/C8H4N2OS/c9-4-8-10-6-2-1-5(11)3-7(6)12-8/h1-3,11H
InChIKey
SQAVNBZDECKYOT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nc2c(s1)cc(cc2)O
Isomeric Smiles
s1c(nc2c1cc(cc2)O)C#N
Calculated Properties
JChem
Acid pKa
8.8258705
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0433438
LogD (pH = 7.4)
2.0276628
Log P
2.0435476
Molar Refractivity
44.3084
Polarizability
18.074965
Polar Surface Area
56.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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