Molecule

ID:4836

General Information
Structure
Molecular Formula
C₁₆H₂₆N₂O₃S
Molecular Mass
326.45424
Exact Mass
326.1664137
Charge
0
InChI
InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)
InChIKey
JKXLRLDPSLZEDD-UHFFFAOYSA-N
Canonic Smiles
CCOCn1c(=O)[nH]c(=O)c(c1SC1CCCCC1)C(C)C
Isomeric Smiles
C1(CCCCC1)Sc1c(C(C)C)c(=O)[nH]c(=O)n1COCC
Calculated Properties
JChem
LogD (pH = 7.4)
3.54
LogD (pH = 5.5)
3.54
Log P
3.54
Rotatable Bonds
6
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.88
Polar Surface Area
58.64
Polarizability
36.00
Molar Refractivity
98.14
LOG S
-5.44
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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