Molecule

ID:58953

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂S
Molecular Mass
249.28894
Exact Mass
249.05719761
Charge
0
InChI
InChI=1S/C11H11N3O2S/c1-7-12-13-11(17)14(7)8-2-3-9-10(6-8)16-5-4-15-9/h2-3,6H,4-5H2,1H3,(H,13,17)
InChIKey
JVRQEBIQFZUKNB-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(n1c1ccc2c(c1)OCCO2)S
Isomeric Smiles
n1nc(n(c1C)c1ccc2OCCOc2c1)S
Calculated Properties
JChem
Acid pKa
7.540854
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5326906
LogD (pH = 7.4)
0.30923793
Log P
0.5368
Molar Refractivity
77.1038
Polarizability
25.681295
Polar Surface Area
49.17
Rotatable Bonds
1
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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