Molecule

ID:14927

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄OS
Molecular Mass
236.29348
Exact Mass
236.07318202
Charge
0
InChI
InChI=1S/C10H12N4OS/c1-15-7-6-14-9(12-13-10(14)16)8-2-4-11-5-3-8/h2-5H,6-7H2,1H3,(H,13,16)
InChIKey
YEEXLQYXOMMAAJ-UHFFFAOYSA-N
Canonic Smiles
COCCn1c(S)nnc1c1ccncc1
Isomeric Smiles
c1(n(c(nn1)S)CCOC)c1ccncc1
Calculated Properties
JChem
Acid pKa
7.7326355
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.64423376
LogD (pH = 7.4)
0.497141
Log P
0.6555797
Molar Refractivity
75.597
Polarizability
24.843258
Polar Surface Area
52.83
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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