Molecule

ID:28070

General Information
Structure
Molecular Formula
C₁₄H₁₇N₃OS
Molecular Mass
275.36928
Exact Mass
275.10923318
Charge
0
InChI
InChI=1S/C14H17N3OS/c1-17-13(15-16-14(17)19)10-6-8-12(9-7-10)18-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,16,19)
InChIKey
WQSJRYKORJSYNM-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1C)c1ccc(cc1)OC1CCCC1
Isomeric Smiles
n1(c(nnc1S)c1ccc(OC2CCCC2)cc1)C
Calculated Properties
JChem
Acid pKa
7.6659355
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1143377
LogD (pH = 7.4)
2.9378848
Log P
3.1172583
Molar Refractivity
89.5868
Polarizability
30.510937
Polar Surface Area
39.94
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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