Molecule

ID:27899

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃S
Molecular Mass
261.38576
Exact Mass
261.12996862
Charge
0
InChI
InChI=1S/C14H19N3S/c1-5-17-12(15-16-13(17)18)10-6-8-11(9-7-10)14(2,3)4/h6-9H,5H2,1-4H3,(H,16,18)
InChIKey
KXFYXFVWCIUKDR-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1ccc(cc1)C(C)(C)C
Isomeric Smiles
n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)CC
Calculated Properties
JChem
Acid pKa
8.272266
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8213155
LogD (pH = 7.4)
3.7695825
Log P
3.8220918
Molar Refractivity
90.1249
Polarizability
30.505169
Polar Surface Area
30.71
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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