Molecule

ID:121964

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O₃S
Molecular Mass
299.38914
Exact Mass
299.13036255
Charge
0
InChI
InChI=1S/C13H21N3O3S/c1-9(2)8-20-12-16-15-10(18-12)6-7-14-11(17)19-13(3,4)5/h1,6-8H2,2-5H3,(H,14,17)
InChIKey
WGUZKKQHFABSCM-UHFFFAOYSA-N
Canonic Smiles
CC(=C)CSc1nnc(o1)CCNC(=O)OC(C)(C)C
Isomeric Smiles
o1c(nnc1CCNC(=O)OC(C)(C)C)SCC(=C)C
Calculated Properties
JChem
Acid pKa
14.538915
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0660307
LogD (pH = 7.4)
2.0660307
Log P
2.0660307
Molar Refractivity
80.0825
Polarizability
30.488176
Polar Surface Area
77.25
Rotatable Bonds
8
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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