Molecule

ID:14842

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃OS
Molecular Mass
249.332
Exact Mass
249.09358312
Charge
0
InChI
InChI=1S/C12H15N3OS/c1-7-5-4-6-10(8(7)2)16-9(3)11-14-15-12(13)17-11/h4-6,9H,1-3H3,(H2,13,15)
InChIKey
NPAGTEVEAGUCNO-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)C(Oc1cccc(c1C)C)C
Isomeric Smiles
c1(OC(c2nnc(s2)N)C)c(c(ccc1)C)C
Calculated Properties
JChem
Acid pKa
14.0834465
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8391898
LogD (pH = 7.4)
2.8391912
Log P
2.8391912
Molar Refractivity
70.542
Polarizability
25.87248
Polar Surface Area
61.03
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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