Molecule

ID:101104

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂OS
Molecular Mass
192.23762
Exact Mass
192.03573389
Charge
0
InChI
InChI=1S/C9H8N2OS/c12-5-8-6-13-9(11-8)7-2-1-3-10-4-7/h1-4,6,12H,5H2
InChIKey
FDSDADPVFPJLAN-UHFFFAOYSA-N
Canonic Smiles
OCc1csc(n1)c1cccnc1
Isomeric Smiles
c1(nc(cs1)CO)c1cnccc1
Calculated Properties
JChem
Acid pKa
13.900668
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.74132836
LogD (pH = 7.4)
0.7531057
Log P
0.7532585
Molar Refractivity
60.5048
Polarizability
19.946478
Polar Surface Area
46.01
Rotatable Bonds
2
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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