Molecule

ID:27962

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃OS
Molecular Mass
249.332
Exact Mass
249.09358312
Charge
0
InChI
InChI=1S/C12H15N3OS/c1-8-4-9(2)6-10(5-8)16-7-11-13-14-12(17)15(11)3/h4-6H,7H2,1-3H3,(H,14,17)
InChIKey
LQLFVZTUJLBZGP-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OCc2nnc(n2C)S)cc(c1)C
Isomeric Smiles
n1(c(nnc1COc1cc(cc(c1)C)C)S)C
Calculated Properties
JChem
Acid pKa
7.804973
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5601802
LogD (pH = 7.4)
2.4244971
Log P
2.5622685
Molar Refractivity
72.094
Polarizability
26.732105
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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