Molecule

ID:26723

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₆N₂O₂S
Molecular Mass
346.48694
Exact Mass
346.17149908
Charge
0
InChI
InChI=1S/C19H26N2O2S/c1-4-19(2,3)12-7-8-14-15(10-12)24-17(20)16(14)18(22)21-11-13-6-5-9-23-13/h5-6,9,12H,4,7-8,10-11,20H2,1-3H3,(H,21,22)
InChIKey
WFGHWOHVQMGWHC-UHFFFAOYSA-N
Canonic Smiles
CCC(C1CCc2c(C1)sc(c2C(=O)NCc1ccco1)N)(C)C
Isomeric Smiles
c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)NCc1occc1
Calculated Properties
JChem
Acid pKa
15.599978
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.947707
LogD (pH = 7.4)
4.94771
Log P
4.94771
Molar Refractivity
98.1973
Polarizability
36.94658
Polar Surface Area
68.26
Rotatable Bonds
5
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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