Molecule

ID:75892

General Information
Structure
Molecular Formula
C₁₂H₁₅N₃OS
Molecular Mass
249.332
Exact Mass
249.09358312
Charge
0
InChI
InChI=1S/C12H15N3OS/c16-7-9-1-4-15(5-2-9)12-11-10(3-6-17-11)13-8-14-12/h3,6,8-9,16H,1-2,4-5,7H2
InChIKey
UXMVQNYPOJJGNA-UHFFFAOYSA-N
Canonic Smiles
OCC1CCN(CC1)c1ncnc2c1scc2
Isomeric Smiles
s1c2c(ncnc2N2CCC(CC2)CO)cc1
Calculated Properties
JChem
Acid pKa
15.46715
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7853074
LogD (pH = 7.4)
1.7926775
Log P
1.7927723
Molar Refractivity
68.9748
Polarizability
26.790422
Polar Surface Area
49.25
Rotatable Bonds
2
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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