Molecule

ID:62529

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆N₂OS
Molecular Mass
342.49824
Exact Mass
342.17658446
Charge
0
InChI
InChI=1S/C20H26N2OS/c1-15(2)22-19(23)20(8-10-21-11-9-20)14-16-5-3-6-17(13-16)18-7-4-12-24-18/h3-7,12-13,15,21H,8-11,14H2,1-2H3,(H,22,23)
InChIKey
VORHVGLCULQNOF-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)C1(CCNCC1)Cc1cccc(c1)c1cccs1)C
Isomeric Smiles
C(=O)(C1(Cc2cc(c3sccc3)ccc2)CCNCC1)NC(C)C
Calculated Properties
JChem
Acid pKa
15.949912
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.40426084
LogD (pH = 7.4)
1.0101727
Log P
3.629109
Molar Refractivity
100.1847
Polarizability
40.381264
Polar Surface Area
41.13
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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