Molecule
ID:72363
General Information
Molecular Formula
C₂₀H₂₂ClNO₃S
Molecular Mass
391.91158
Exact Mass
391.10089225
Charge
0
InChI
InChI=1S/C20H22ClNO3S/c1-3-25-20(24)17-15-10-9-14(13-7-5-4-6-8-13)11-16(15)26-19(17)22-18(23)12(2)21/h4-8,12,14H,3,9-11H2,1-2H3,(H,22,23)
InChIKey
SVCCYEFMYXEENE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCC(C2)c1ccccc1
Isomeric Smiles
c1(c(c2c(s1)CC(CC2)c1ccccc1)C(=O)OCC)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
9.977232
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.27929
LogD (pH = 7.4)
6.278213
Log P
6.2793036
Molar Refractivity
105.2716
Polarizability
39.84047
Polar Surface Area
55.4
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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