Molecule

ID:51144

General Information
Structure
Molecular Formula
C₁₈H₂₀N₂S
Molecular Mass
296.4298
Exact Mass
296.13471965
Charge
0
InChI
InChI=1S/C18H20N2S/c1-2-6-15(7-3-1)14-20-12-10-18(11-13-20)19-16-8-4-5-9-17(16)21-18/h1-9,19H,10-14H2
InChIKey
VNSVQTGIKLTTQJ-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CN1CCC2(CC1)Nc1c(S2)cccc1
Isomeric Smiles
C12(Nc3c(S1)cccc3)CCN(CC2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
14.386525
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2693797
LogD (pH = 7.4)
2.9869487
Log P
4.2637663
Molar Refractivity
91.6008
Polarizability
35.27501
Polar Surface Area
15.27
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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