Molecule

ID:115551

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O₃S
Molecular Mass
329.3736
Exact Mass
329.08341236
Charge
0
InChI
InChI=1S/C16H15N3O3S/c1-3-22-16(21)13-11-8-23-14(17)12(11)15(20)19(18-13)10-6-4-9(2)5-7-10/h4-8H,3,17H2,1-2H3
InChIKey
NLXRCLZMANQSNK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nn(c2ccc(cc2)C)c(=O)c2c1csc2N
Isomeric Smiles
c12c(c(nn(c1=O)c1ccc(cc1)C)C(=O)OCC)csc2N
Calculated Properties
JChem
Acid pKa
17.441044
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.6932316
LogD (pH = 7.4)
3.6932316
Log P
3.6932316
Molar Refractivity
87.9905
Polarizability
32.67387
Polar Surface Area
84.99
Rotatable Bonds
4
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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