Molecule

ID:121965

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₉N₃O₃S
Molecular Mass
343.48476
Exact Mass
343.1929628
Charge
0
InChI
InChI=1S/C16H29N3O3S/c1-5-6-12-23-15-19-18-13(21-15)10-8-7-9-11-17-14(20)22-16(2,3)4/h5-12H2,1-4H3,(H,17,20)
InChIKey
SVBQRMIOTWOYTL-UHFFFAOYSA-N
Canonic Smiles
CCCCSc1nnc(o1)CCCCCNC(=O)OC(C)(C)C
Isomeric Smiles
o1c(nnc1CCCCCNC(=O)OC(C)(C)C)SCCCC
Calculated Properties
JChem
Acid pKa
14.849956
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5931172
LogD (pH = 7.4)
3.5931172
Log P
3.5931172
Molar Refractivity
94.4684
Polarizability
36.15888
Polar Surface Area
77.25
Rotatable Bonds
12
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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