Molecule

ID:27717

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃OS
Molecular Mass
213.2999
Exact Mass
213.09358312
Charge
0
InChI
InChI=1S/C9H15N3OS/c1-2-8-10-11-9(14)12(8)6-7-4-3-5-13-7/h7H,2-6H2,1H3,(H,11,14)
InChIKey
CAFYJUHLIUYUDU-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc(n1CC1CCCO1)S
Isomeric Smiles
n1(c(nnc1CC)S)CC1OCCC1
Calculated Properties
JChem
Acid pKa
7.9060845
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.135599
LogD (pH = 7.4)
1.0248122
Log P
1.137647
Molar Refractivity
58.9311
Polarizability
22.048172
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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