Molecule

ID:27907

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃S
Molecular Mass
197.3005
Exact Mass
197.0986685
Charge
0
InChI
InChI=1S/C9H15N3S/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,11,13)
InChIKey
GEEGFTNWHBZPJG-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1C)C1CCCCC1
Isomeric Smiles
n1(c(nnc1S)C1CCCCC1)C
Calculated Properties
JChem
Acid pKa
8.018917
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1304443
LogD (pH = 7.4)
2.0423274
Log P
2.1320243
Molar Refractivity
57.2517
Polarizability
21.334314
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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