Molecule

ID:37464

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₂S
Molecular Mass
213.25684
Exact Mass
213.05719761
Charge
0
InChI
InChI=1S/C8H11N3O2S/c12-8(13)6-5-14-7(10-6)4-11-3-1-2-9-11/h1-3,6-7,10H,4-5H2,(H,12,13)
InChIKey
YRSKLSSKKBITQX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)Cn1cccn1
Isomeric Smiles
n1(nccc1)CC1SCC(N1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7298932
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1057003
LogD (pH = 7.4)
-2.6824913
Log P
-2.0934293
Molar Refractivity
63.6512
Polarizability
20.70625
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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