Molecule

ID:102418

General Information
Structure
Molecular Formula
C₂₀H₂₅ClN₂OS
Molecular Mass
376.9433
Exact Mass
376.13761211
Charge
0
InChI
InChI=1S/C20H24N2OS.ClH/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17;/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23);1H
InChIKey
LXGJPDKYMJJWRB-UHFFFAOYSA-N
Canonic Smiles
CN(CCCSc1ccccc1NC(=O)/C=C/c1ccccc1)C.Cl
Isomeric Smiles
Cl.CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1
Calculated Properties
JChem
Acid pKa
13.419878
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8784006
LogD (pH = 7.4)
2.3586876
Log P
4.1734314
Molar Refractivity
107.0298
Polarizability
40.300804
Polar Surface Area
32.34
Rotatable Bonds
8
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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