Molecule

ID:117968

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₂S
Molecular Mass
226.29536
Exact Mass
226.0775987
Charge
0
InChI
InChI=1S/C10H14N2O2S/c1-7-8(9(13)14)15-10(11-7)12-5-3-2-4-6-12/h2-6H2,1H3,(H,13,14)
InChIKey
OMKAKBOYDMVBTO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(nc1C)N1CCCCC1
Isomeric Smiles
c1(sc(c(n1)C)C(=O)O)N1CCCCC1
Calculated Properties
JChem
Acid pKa
3.8898044
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5785195
LogD (pH = 7.4)
-1.0237957
Log P
2.1960912
Molar Refractivity
58.9421
Polarizability
21.906237
Polar Surface Area
53.43
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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