Molecule

ID:43917

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₂S
Molecular Mass
226.29536
Exact Mass
226.0775987
Charge
0
InChI
InChI=1S/C10H14N2O2S/c1-2-14-9(13)6-4-3-5-7-8(6)12-10(11)15-7/h6H,2-5H2,1H3,(H2,11,12)
InChIKey
NNEBHSVVRNIDMV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCCc2c1nc(s2)N
Isomeric Smiles
c12nc(sc2CCCC1C(=O)OCC)N
Calculated Properties
JChem
Acid pKa
17.566818
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0915287
LogD (pH = 7.4)
2.1820588
Log P
2.1833532
Molar Refractivity
58.246
Polarizability
22.149422
Polar Surface Area
65.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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