Molecule

ID:113240

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₂S
Molecular Mass
248.387
Exact Mass
248.13471965
Charge
0
InChI
InChI=1S/C14H20N2S/c15-13-16-12(8-17-13)7-14-4-9-1-10(5-14)3-11(2-9)6-14/h8-11H,1-7H2,(H2,15,16)
InChIKey
LANJJRUDAXCWPQ-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)CC12CC3CC(C2)CC(C1)C3
Isomeric Smiles
n1c(scc1CC12CC3CC(C2)CC(C1)C3)N
Calculated Properties
JChem
Acid pKa
16.948914
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0673108
LogD (pH = 7.4)
3.1532674
Log P
3.154489
Molar Refractivity
70.3254
Polarizability
27.218988
Polar Surface Area
38.91
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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