Molecule
ID:26743
General Information
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c10-8-7(1-6-14-8)9(12)11-2-4-13-5-3-11/h1,6H,2-5,10H2
InChIKey
IJYQBGKDIWBKLK-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccsc1N)N1CCOCC1
Isomeric Smiles
c1(C(=O)N2CCOCC2)c(scc1)N
Calculated Properties
JChem
Acid pKa
18.995451
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.82024974
LogD (pH = 7.4)
0.82024974
Log P
0.82024974
Molar Refractivity
54.9704
Polarizability
20.37135
Polar Surface Area
55.56
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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