Molecule

ID:16432

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₂S
Molecular Mass
248.387
Exact Mass
248.13471965
Charge
0
InChI
InChI=1S/C14H20N2S/c1-8-12(16-13(15)17-8)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11H,2-7H2,1H3,(H2,15,16)
InChIKey
KEPZEVZDHSROMF-UHFFFAOYSA-N
Canonic Smiles
Cc1sc(nc1C12CC3CC(C2)CC(C1)C3)N
Isomeric Smiles
C12(c3c(sc(n3)N)C)CC3CC(C1)CC(C2)C3
Calculated Properties
JChem
Acid pKa
17.84354
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6882527
LogD (pH = 7.4)
3.8648846
Log P
3.8677156
Molar Refractivity
70.8325
Polarizability
27.139492
Polar Surface Area
38.91
Rotatable Bonds
1
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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