Molecule
ID:34790
General Information
Molecular Formula
C₁₂H₁₈N₂OS
Molecular Mass
238.34912
Exact Mass
238.11398421
Charge
0
InChI
InChI=1S/C12H18N2OS/c1-9-4-3-5-10(2)12(9)14-11(15)8-16-7-6-13/h3-5H,6-8,13H2,1-2H3,(H,14,15)
InChIKey
HIEZYOFTBHOECD-UHFFFAOYSA-N
Canonic Smiles
NCCSCC(=O)Nc1c(C)cccc1C
Isomeric Smiles
c1(NC(=O)CSCCN)c(cccc1C)C
Calculated Properties
JChem
Acid pKa
13.993457
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.1835052
LogD (pH = 7.4)
-0.17391025
Log P
1.7947043
Molar Refractivity
71.6366
Polarizability
27.013039
Polar Surface Area
55.12
Rotatable Bonds
5
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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