Molecule

ID:60179

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c14-9-10-5-3-7-8(4-6(5)11-9)13-2-1-12-7/h3-4H,1-2H2,(H2,10,11,14)
InChIKey
PMTXBVARJFBMAC-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]c2c([nH]1)cc1c(c2)OCCO1
Isomeric Smiles
c1c2c(cc3c1OCCO3)[nH]c(=S)[nH]2
Calculated Properties
JChem
Acid pKa
7.957926
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5469755
LogD (pH = 7.4)
1.4438008
Log P
1.5484115
Molar Refractivity
58.9431
Polarizability
21.452864
Polar Surface Area
42.52
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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