Molecule

ID:26730

General Information
Structure
Molecular Formula
C₁₅H₂₂N₂O₂S
Molecular Mass
294.41238
Exact Mass
294.14019895
Charge
0
InChI
InChI=1S/C15H22N2O2S/c1-2-10-3-4-11-12(9-10)20-14(16)13(11)15(18)17-5-7-19-8-6-17/h10H,2-9,16H2,1H3
InChIKey
CIEKONWSZVVTGO-UHFFFAOYSA-N
Canonic Smiles
CCC1CCc2c(C1)sc(c2C(=O)N1CCOCC1)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)CC)N)C(=O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
19.912464
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.136531
LogD (pH = 7.4)
3.136531
Log P
3.136531
Molar Refractivity
81.5403
Polarizability
30.476944
Polar Surface Area
55.56
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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