Molecule

ID:129903

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂N₂OS
Molecular Mass
326.45578
Exact Mass
326.14528433
Charge
0
InChI
InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3
InChIKey
QJJXOEFWXSQISU-UHFFFAOYSA-N
Canonic Smiles
CN(CCN1C(=O)CC(Sc2c1cccc2)c1ccccc1)C
Isomeric Smiles
O=C1N(c2c(SC(c3ccccc3)C1)cccc2)CCN(C)C
Calculated Properties
JChem
Acid pKa
18.485146
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.6201736
LogD (pH = 7.4)
2.3941505
Log P
3.2369099
Molar Refractivity
97.3364
Polarizability
37.8762
Polar Surface Area
23.55
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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