Molecule

ID:26256

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂S
Molecular Mass
258.38182
Exact Mass
258.11906959
Charge
0
InChI
InChI=1S/C15H18N2S/c16-15-17-14(10-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-11H,1-5H2,(H2,16,17)
InChIKey
MWEXZTFCZYULFR-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccc(cc1)C1CCCCC1
Isomeric Smiles
n1c(scc1c1ccc(cc1)C1CCCCC1)N
Calculated Properties
JChem
Acid pKa
16.706305
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.619857
LogD (pH = 7.4)
4.6352277
Log P
4.6354275
Molar Refractivity
76.3959
Polarizability
30.447206
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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