Molecule

ID:27723

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇N₃OS
Molecular Mass
227.32648
Exact Mass
227.10923318
Charge
0
InChI
InChI=1S/C10H17N3OS/c1-7(2)9-11-12-10(15)13(9)6-8-4-3-5-14-8/h7-8H,3-6H2,1-2H3,(H,12,15)
InChIKey
IYZSVWPJINCGHJ-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1CC1CCCO1)C(C)C
Isomeric Smiles
n1(c(nnc1S)C(C)C)CC1OCCC1
Calculated Properties
JChem
Acid pKa
7.9648643
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6788814
LogD (pH = 7.4)
1.5804324
Log P
1.6806333
Molar Refractivity
63.5056
Polarizability
23.882542
Polar Surface Area
39.94
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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