Molecule

ID:37853

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₄S
Molecular Mass
307.32502
Exact Mass
307.06267691
Charge
0
InChI
InChI=1S/C13H13N3O4S/c1-3-20-13(18)12-16-15-11(21-12)10(17)14-8-4-6-9(19-2)7-5-8/h4-7H,3H2,1-2H3,(H,14,17)
InChIKey
KHVXPCXSWFYACB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nnc(s1)C(=O)Nc1ccc(cc1)OC
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)OC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.007432
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5977519
LogD (pH = 7.4)
1.5878205
Log P
1.5978801
Molar Refractivity
79.1142
Polarizability
28.828953
Polar Surface Area
90.41
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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