Molecule

ID:27933

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄S
Molecular Mass
248.34724
Exact Mass
248.10956753
Charge
0
InChI
InChI=1S/C12H16N4S/c1-4-16-11(13-14-12(16)17)9-6-5-7-10(8-9)15(2)3/h5-8H,4H2,1-3H3,(H,14,17)
InChIKey
CUEWJNRXGNKDNT-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1cccc(c1)N(C)C
Isomeric Smiles
n1(c(nnc1S)c1cc(N(C)C)ccc1)CC
Calculated Properties
JChem
Acid pKa
8.220019
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.33109
LogD (pH = 7.4)
2.3256571
Log P
2.3850794
Molar Refractivity
85.8876
Polarizability
28.02565
Polar Surface Area
33.95
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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