Molecule

ID:35739

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NOS
Molecular Mass
171.25992
Exact Mass
171.07178504
Charge
0
InChI
InChI=1S/C8H13NOS/c1-10-5-4-9-7-8-3-2-6-11-8/h2-3,6,9H,4-5,7H2,1H3
InChIKey
XYXJSPNXSOZJFB-UHFFFAOYSA-N
Canonic Smiles
COCCNCc1cccs1
Isomeric Smiles
s1c(ccc1)CNCCOC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5087857
LogD (pH = 7.4)
0.10503322
Log P
1.3975005
Molar Refractivity
47.2394
Polarizability
18.561302
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
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Molecule Details
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References
Bioactivity
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