Molecule

ID:65871

General Information
Structure
Molecular Formula
C₈H₄N₂OS
Molecular Mass
176.19516
Exact Mass
176.00443376
Charge
0
InChI
InChI=1S/C8H4N2OS/c9-3-5-4-10-8(11)6-1-2-12-7(5)6/h1-2,4H,(H,10,11)
InChIKey
ZZPNWIRCTPUMKN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c[nH]c(=O)c2c1scc2
Isomeric Smiles
c12c(c(=O)[nH]cc1C#N)ccs2
Calculated Properties
JChem
Acid pKa
11.178382
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.952813
LogD (pH = 7.4)
0.9527497
Log P
0.95281386
Molar Refractivity
45.3042
Polarizability
16.361849
Polar Surface Area
52.89
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
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Molecule Details
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References
Bioactivity
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