Molecule

ID:26317

General Information
Structure
Molecular Formula
C₁₄H₂₀N₂S
Molecular Mass
248.387
Exact Mass
248.13471965
Charge
0
InChI
InChI=1S/C14H20N2S/c1-4-14(2,3)9-5-6-10-11(8-15)13(16)17-12(10)7-9/h9H,4-7,16H2,1-3H3
InChIKey
KWZDWUOSGNGFOU-UHFFFAOYSA-N
Canonic Smiles
CCC(C1CCc2c(C1)sc(c2C#N)N)(C)C
Isomeric Smiles
c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2947702
LogD (pH = 7.4)
4.2947702
Log P
4.2947702
Molar Refractivity
72.9403
Polarizability
27.62952
Polar Surface Area
49.81
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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