Molecule

ID:121963

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₃N₃O₃S
Molecular Mass
301.40502
Exact Mass
301.14601261
Charge
0
InChI
InChI=1S/C13H23N3O3S/c1-5-6-9-20-12-16-15-10(18-12)7-8-14-11(17)19-13(2,3)4/h5-9H2,1-4H3,(H,14,17)
InChIKey
WEZDGFSYNKHLDH-UHFFFAOYSA-N
Canonic Smiles
CCCCSc1nnc(o1)CCNC(=O)OC(C)(C)C
Isomeric Smiles
o1c(nnc1CCNC(=O)OC(C)(C)C)SCCCC
Calculated Properties
JChem
Acid pKa
14.418764
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4153187
LogD (pH = 7.4)
2.4153187
Log P
2.4153187
Molar Refractivity
80.5114
Polarizability
30.735079
Polar Surface Area
77.25
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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