Molecule

ID:27989

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂S
Molecular Mass
251.30482
Exact Mass
251.07284767
Charge
0
InChI
InChI=1S/C11H13N3O2S/c1-14-10(12-13-11(14)17)7-16-9-5-3-8(15-2)4-6-9/h3-6H,7H2,1-2H3,(H,13,17)
InChIKey
NZMQXAVVJCNYRY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OCc1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1COc1ccc(cc1)OC)S)C
Calculated Properties
JChem
Acid pKa
7.365226
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.372071
LogD (pH = 7.4)
1.0762734
Log P
1.3777544
Molar Refractivity
68.4748
Polarizability
25.739313
Polar Surface Area
49.17
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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