Molecule

ID:118816

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂OS₂
Molecular Mass
292.41964
Exact Mass
292.07040514
Charge
0
InChI
InChI=1S/C14H16N2OS2/c1-3-6-16-13(17)11-9-5-4-8(2)7-10(9)19-12(11)15-14(16)18/h3,8H,1,4-7H2,2H3,(H,15,18)
InChIKey
BQGPJUIDDGGYJB-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nc2c(c1=O)c1CCC(Cc1s2)C
Isomeric Smiles
c12c(nc(n(c1=O)CC=C)S)sc1c2CCC(C1)C
Calculated Properties
JChem
Acid pKa
6.4702864
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.4931827
LogD (pH = 7.4)
3.7632432
Log P
4.5334287
Molar Refractivity
82.9522
Polarizability
30.357527
Polar Surface Area
32.67
Rotatable Bonds
2
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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