Molecule

ID:11002

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃OS
Molecular Mass
259.32682
Exact Mass
259.07793305
Charge
0
InChI
InChI=1S/C13H13N3OS/c1-7-12(11-6-18-13(14)16-11)9-5-8(17-2)3-4-10(9)15-7/h3-6,15H,1-2H3,(H2,14,16)
InChIKey
VKPPEJCJEVDLLQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(c1csc(n1)N)c([nH]2)C
Isomeric Smiles
c1(c2nc(sc2)N)c([nH]c2c1cc(cc2)OC)C
Calculated Properties
JChem
Acid pKa
15.032256
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.648041
LogD (pH = 7.4)
2.6609235
Log P
2.6610904
Molar Refractivity
72.9037
Polarizability
29.682337
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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