Molecule

ID:28088

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃S
Molecular Mass
205.27944
Exact Mass
205.06736837
Charge
0
InChI
InChI=1S/C10H11N3S/c1-7-3-5-9(6-4-7)13-8(2)11-12-10(13)14/h3-6H,1-2H3,(H,12,14)
InChIKey
AMEOKRGVIFDWLE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)n1c(C)nnc1S
Isomeric Smiles
n1(c(nnc1C)S)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
8.036162
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6856852
LogD (pH = 7.4)
1.599706
Log P
1.6872
Molar Refractivity
71.1876
Polarizability
23.131351
Polar Surface Area
30.71
Rotatable Bonds
1
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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