Molecule

ID:27951

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃OS
Molecular Mass
249.332
Exact Mass
249.09358312
Charge
0
InChI
InChI=1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17)8-16-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,14,17)
InChIKey
SKWYYPGBQTZOQF-UHFFFAOYSA-N
Canonic Smiles
CCn1c(COc2ccccc2C)nnc1S
Isomeric Smiles
n1(c(nnc1COc1c(C)cccc1)S)CC
Calculated Properties
JChem
Acid pKa
7.786486
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4034784
LogD (pH = 7.4)
2.2628567
Log P
2.4056551
Molar Refractivity
71.8014
Polarizability
26.80929
Polar Surface Area
39.94
Rotatable Bonds
4
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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