Molecule

ID:26736

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₆N₂O₂S
Molecular Mass
322.46554
Exact Mass
322.17149908
Charge
0
InChI
InChI=1S/C17H26N2O2S/c1-17(2,3)11-4-5-12-13(10-11)22-15(18)14(12)16(20)19-6-8-21-9-7-19/h11H,4-10,18H2,1-3H3
InChIKey
JQLDWDHDHOKDNH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCC(C2)C(C)(C)C)N1CCOCC1
Isomeric Smiles
c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
19.907627
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7235968
LogD (pH = 7.4)
3.7235973
Log P
3.7235973
Molar Refractivity
90.564
Polarizability
34.14624
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
No Data Available
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Molecule Details
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References
Bioactivity
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