Molecule

ID:35964

General Information
Structure
Molecular Formula
C₁₅H₂₀N₂S
Molecular Mass
260.3977
Exact Mass
260.13471965
Charge
0
InChI
InChI=1S/C15H20N2S/c1-5-12-8-6-7-11(2)13(12)17-10-9-15(3,4)16-14(17)18/h6-10H,5H2,1-4H3,(H,16,18)
InChIKey
SMSKXJXOAQXIGG-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc(c1N1C=CC(N=C1S)(C)C)C
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1c(cccc1CC)C
Calculated Properties
JChem
Acid pKa
7.03953
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.7112455
LogD (pH = 7.4)
4.5133924
Log P
4.8481436
Molar Refractivity
81.9974
Polarizability
30.74721
Polar Surface Area
15.6
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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