Molecule

ID:26570

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆N₂O₂S
Molecular Mass
358.49764
Exact Mass
358.17149908
Charge
0
InChI
InChI=1S/C20H26N2O2S/c1-20(2,3)12-5-10-15-16(11-12)25-18(21)17(15)19(23)22-13-6-8-14(24-4)9-7-13/h6-9,12H,5,10-11,21H2,1-4H3,(H,22,23)
InChIKey
JCJFIBGGDZZQAU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
Isomeric Smiles
c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
11.643419
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.5783157
LogD (pH = 7.4)
5.578295
Log P
5.578319
Molar Refractivity
104.6144
Polarizability
39.09223
Polar Surface Area
64.35
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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