Molecule

ID:37462

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₂S
Molecular Mass
241.31
Exact Mass
241.08849774
Charge
0
InChI
InChI=1S/C10H15N3O2S/c1-3-13-6(2)7(4-11-13)9-12-8(5-16-9)10(14)15/h4,8-9,12H,3,5H2,1-2H3,(H,14,15)
InChIKey
VKZNVGVNZZQMHN-UHFFFAOYSA-N
Canonic Smiles
Cc1c(C2NC(CS2)C(=O)O)cnn1CC
Isomeric Smiles
N1C(CSC1c1cnn(c1C)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8304815
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4588491
LogD (pH = 7.4)
-2.3242962
Log P
-1.4231268
Molar Refractivity
74.0731
Polarizability
24.28444
Polar Surface Area
67.15
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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