Molecule

ID:30316

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀ClNO₂S
Molecular Mass
349.8749
Exact Mass
349.09032757
Charge
0
InChI
InChI=1S/C18H20ClNO2S/c1-11-9-14(17(23-11)20-15(21)10-19)16(22)12-5-7-13(8-6-12)18(2,3)4/h5-9H,10H2,1-4H3,(H,20,21)
InChIKey
AXWMALUHKXRUHD-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc(cc1C(=O)c1ccc(cc1)C(C)(C)C)C
Isomeric Smiles
c1(c(sc(c1)C)NC(=O)CCl)C(=O)c1ccc(C(C)(C)C)cc1
Calculated Properties
JChem
Acid pKa
10.253773
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.995001
LogD (pH = 7.4)
5.9944305
Log P
5.995008
Molar Refractivity
96.2376
Polarizability
36.408962
Polar Surface Area
46.17
Rotatable Bonds
5
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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