Molecule

ID:41003

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₄S
Molecular Mass
281.28774
Exact Mass
281.04702685
Charge
0
InChI
InChI=1S/C11H11N3O4S/c1-3-17-10(16)8-7(6(2)18-14-8)9(15)13-11-12-4-5-19-11/h4-5H,3H2,1-2H3,(H,12,13,15)
InChIKey
BJNZVQSPJXVVKW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1noc(c1C(=O)Nc1nccs1)C
Isomeric Smiles
c1(c(noc1C)C(=O)OCC)C(=O)Nc1nccs1
Calculated Properties
JChem
Acid pKa
7.6210594
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5153036
LogD (pH = 7.4)
1.3268147
Log P
1.5184153
Molar Refractivity
69.2668
Polarizability
24.994183
Polar Surface Area
94.32
Rotatable Bonds
5
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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