Molecule

ID:17407

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃OS
Molecular Mass
245.30024
Exact Mass
245.06228299
Charge
0
InChI
InChI=1S/C12H11N3OS/c1-16-7-2-3-10-8(4-7)9(5-14-10)11-6-17-12(13)15-11/h2-6,14H,1H3,(H2,13,15)
InChIKey
DSMFLFNPUPWNQN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(c[nH]2)c1csc(n1)N
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)OC)c1nc(sc1)N
Calculated Properties
JChem
Acid pKa
14.820394
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4483275
LogD (pH = 7.4)
2.4613602
Log P
2.461529
Molar Refractivity
67.754
Polarizability
27.91913
Polar Surface Area
63.93
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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