Molecule
ID:116460
General Information
Molecular Formula
C₇H₁₃NO₂S
Molecular Mass
175.24862
Exact Mass
175.06669966
Charge
0
InChI
InChI=1S/C7H13NO2S/c1-3-9-7(10-4-2)5-8-6-11/h7H,3-5H2,1-2H3
InChIKey
HPRRRCJCXROIAC-UHFFFAOYSA-N
Canonic Smiles
CCOC(CN=C=S)OCC
Isomeric Smiles
C(=S)=NCC(OCC)OCC
Calculated Properties
JChem
Acid pKa
17.561607
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.015193
LogD (pH = 7.4)
2.015193
Log P
2.015193
Molar Refractivity
47.6509
Polarizability
18.886797
Polar Surface Area
30.82
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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