Molecule

ID:13922

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)7-4-5-8(15-2)9(6-7)16-3/h4-6H,1-3H3,(H,13,17)
InChIKey
JLQMWNZTYYWAPS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1S)c1cc(c(cc1)OC)OC)C
Calculated Properties
JChem
Acid pKa
7.701939
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6021969
LogD (pH = 7.4)
1.437142
Log P
1.6048851
Molar Refractivity
79.6368
Polarizability
26.399965
Polar Surface Area
49.17
Rotatable Bonds
3
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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