Molecule
ID:78647
General Information
Molecular Formula
C₅H₁₂N₂OS
Molecular Mass
148.22658
Exact Mass
148.06703401
Charge
0
InChI
InChI=1S/C5H12N2OS/c1-8-4-2-3-7-5(6)9/h2-4H2,1H3,(H3,6,7,9)
InChIKey
FDWYDCXQLVOMPE-UHFFFAOYSA-N
Canonic Smiles
COCCCNC(=S)N
Isomeric Smiles
S=C(NCCCOC)N
Calculated Properties
JChem
Acid pKa
-4.134229
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.23730494
LogD (pH = 7.4)
-0.23730561
Log P
-0.23730399
Molar Refractivity
41.9391
Polarizability
16.33872
Polar Surface Area
47.28
Rotatable Bonds
4
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
No Data Available
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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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