Molecule

ID:28084

General Information
Structure
Molecular Formula
C₁₃H₁₇N₃OS
Molecular Mass
263.35858
Exact Mass
263.10923318
Charge
0
InChI
InChI=1S/C13H17N3OS/c1-8-5-6-11(9(2)7-8)17-10(3)12-14-15-13(18)16(12)4/h5-7,10H,1-4H3,(H,15,18)
InChIKey
LVZHKFDJIMXVJO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)OC(c1nnc(n1C)S)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1c(cc(cc1)C)C)C)C
Calculated Properties
JChem
Acid pKa
7.727792
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1285465
LogD (pH = 7.4)
2.971265
Log P
3.1310327
Molar Refractivity
76.5879
Polarizability
28.571985
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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