Molecule

ID:34182

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂OS
Molecular Mass
192.23762
Exact Mass
192.03573389
Charge
0
InChI
InChI=1S/C9H8N2OS/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13)
InChIKey
NVINMHFLRZHVKS-UHFFFAOYSA-N
Canonic Smiles
Cn1c(S)nc2c(c1=O)cccc2
Isomeric Smiles
c1ccc2c(c1)c(=O)n(c(n2)S)C
Calculated Properties
JChem
Acid pKa
6.4218793
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9420695
LogD (pH = 7.4)
1.1912811
Log P
1.984028
Molar Refractivity
55.5549
Polarizability
19.91043
Polar Surface Area
32.67
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
References
Bioactivity
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