Molecule

ID:82149

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₄O₃S₂
Molecular Mass
338.40526
Exact Mass
338.05073233
Charge
0
InChI
InChI=1S/C13H14N4O3S2/c1-2-20-11(18)8-22-13-16-15-10(12(19)17(13)14)6-5-9-4-3-7-21-9/h3-7H,2,8,14H2,1H3
InChIKey
OFTOOMICWPYSRV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CSc1nnc(c(=O)n1N)/C=C/c1cccs1
Isomeric Smiles
n1(c(=O)c(nnc1SCC(=O)OCC)/C=C/c1cccs1)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.1030767
LogD (pH = 7.4)
2.1032426
Log P
2.1032448
Molar Refractivity
87.3514
Polarizability
32.706078
Polar Surface Area
97.35
Rotatable Bonds
7
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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