Molecule

ID:113321

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)[nH]c2c(c1=O)cccc2
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)cccc2)C
Calculated Properties
JChem
Acid pKa
5.446289
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2055998
LogD (pH = 7.4)
1.2906587
Log P
2.5104933
Molar Refractivity
56.6637
Polarizability
20.681992
Polar Surface Area
32.34
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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