Molecule

ID:35138

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃O₃S₂
Molecular Mass
317.42756
Exact Mass
317.08678348
Charge
0
InChI
InChI=1S/C12H19N3O3S2/c1-3-5-6-14-11(17)9-10(13)15-12(20-9)19-7-8(16)18-4-2/h3-7,13H2,1-2H3,(H,14,17)
InChIKey
WGXPGAZVGFTGPH-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)c1sc(nc1N)SCC(=O)OCC
Isomeric Smiles
c1(c(nc(s1)SCC(=O)OCC)N)C(=O)NCCCC
Calculated Properties
JChem
Acid pKa
14.021262
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.560042
LogD (pH = 7.4)
2.5600433
Log P
2.5600436
Molar Refractivity
81.8952
Polarizability
30.767773
Polar Surface Area
94.31
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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