Molecule

ID:117331

General Information
Structure
Molecular Formula
C₈H₁₁N₃OS
Molecular Mass
197.25744
Exact Mass
197.06228299
Charge
0
InChI
InChI=1S/C8H11N3OS/c1-10-7(12)4-2-3-5-6(4)11-8(9)13-5/h4H,2-3H2,1H3,(H2,9,11)(H,10,12)
InChIKey
HMZWVLIKDQFXIR-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)C1CCc2c1nc(s2)N
Isomeric Smiles
c12nc(sc2CCC1C(=O)NC)N
Calculated Properties
JChem
Acid pKa
15.035475
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.63063353
LogD (pH = 7.4)
0.652529
Log P
0.6528159
Molar Refractivity
50.8462
Polarizability
18.9924
Polar Surface Area
68.01
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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