Molecule

ID:34775

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂OS
Molecular Mass
194.2535
Exact Mass
194.05138395
Charge
0
InChI
InChI=1S/C9H10N2OS/c1-11(2)9-10-7-4-3-6(12)5-8(7)13-9/h3-5,12H,1-2H3
InChIKey
PTSXJPLARKXKFV-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)sc(n2)N(C)C
Isomeric Smiles
c1(nc2c(s1)cc(cc2)O)N(C)C
Calculated Properties
JChem
Acid pKa
9.245799
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6011887
LogD (pH = 7.4)
2.5960784
Log P
2.6022003
Molar Refractivity
53.0115
Polarizability
21.025797
Polar Surface Area
36.36
Rotatable Bonds
1
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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