Molecule

ID:92624

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂OS
Molecular Mass
194.2535
Exact Mass
194.05138395
Charge
0
InChI
InChI=1S/C9H10N2OS/c1-11-7(6-12)5-8(10-11)9-3-2-4-13-9/h2-5,12H,6H2,1H3
InChIKey
CHKYTDUITSTBNJ-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(nn1C)c1cccs1
Isomeric Smiles
s1c(ccc1)c1nn(c(c1)CO)C
Calculated Properties
JChem
Acid pKa
14.416362
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3639628
LogD (pH = 7.4)
1.3639807
Log P
1.363981
Molar Refractivity
63.3089
Polarizability
20.966085
Polar Surface Area
38.05
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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