Molecule

ID:36831

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₄S
Molecular Mass
295.31432
Exact Mass
295.06267691
Charge
0
InChI
InChI=1S/C12H13N3O4S/c1-3-19-12(18)8-6(2)9(10(14)17)20-11(8)15-7(16)4-5-13/h3-4H2,1-2H3,(H2,14,17)(H,15,16)
InChIKey
NTAAVOIQSPRTFZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)CC#N)sc(c1C)C(=O)N
Isomeric Smiles
c1(c(c(c(C(=O)N)s1)C)C(=O)OCC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.783255
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.614336
LogD (pH = 7.4)
1.6126548
Log P
1.6143575
Molar Refractivity
73.1877
Polarizability
26.663424
Polar Surface Area
122.28
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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