Molecule
ID:119377
General Information
Molecular Formula
C₈H₁₅NOS
Molecular Mass
173.2758
Exact Mass
173.08743511
Charge
0
InChI
InChI=1S/C8H15NOS/c1-8(2)5-6(7(9)11)3-4-10-8/h6H,3-5H2,1-2H3,(H2,9,11)
InChIKey
CALPJUFDEFFSDI-UHFFFAOYSA-N
Canonic Smiles
NC(=S)C1CCOC(C1)(C)C
Isomeric Smiles
C(=S)(C1CC(OCC1)(C)C)N
Calculated Properties
JChem
Acid pKa
12.609597
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.97732824
LogD (pH = 7.4)
0.9773306
Log P
0.97773874
Molar Refractivity
50.2645
Polarizability
19.998917
Polar Surface Area
35.25
Rotatable Bonds
1
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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