Molecule

ID:18222

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NOS
Molecular Mass
171.25992
Exact Mass
171.07178504
Charge
0
InChI
InChI=1S/C8H13NOS/c1-10-4-3-9-6-8-2-5-11-7-8/h2,5,7,9H,3-4,6H2,1H3
InChIKey
FZVKCLMJDZYJHX-UHFFFAOYSA-N
Canonic Smiles
COCCNCc1cscc1
Isomeric Smiles
c1c(csc1)CNCCOC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.6957362
LogD (pH = 7.4)
-0.12874116
Log P
1.2650611
Molar Refractivity
47.4553
Polarizability
18.558702
Polar Surface Area
21.26
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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