Molecule

ID:76716

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂S₂
Molecular Mass
286.41352
Exact Mass
286.08096983
Charge
0
InChI
InChI=1S/C12H18N2O2S2/c1-2-16-11(15)9-10(13)14(12(17)18-9)8-6-4-3-5-7-8/h8H,2-7,13H2,1H3
InChIKey
NKVWVZHPEVHQOU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(=S)n(c1N)C1CCCCC1
Isomeric Smiles
n1(C2CCCCC2)c(c(C(=O)OCC)sc1=S)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2179482
LogD (pH = 7.4)
3.2179925
Log P
3.217993
Molar Refractivity
88.4989
Polarizability
30.721626
Polar Surface Area
55.56
Rotatable Bonds
4
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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