Molecule

ID:12531

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀ClNO₂S
Molecular Mass
301.8321
Exact Mass
301.09032757
Charge
0
InChI
InChI=1S/C14H19NO2S.ClH/c1-13(2)7-9(8-14(3,4)15-13)10-5-6-11(18-10)12(16)17;/h5-7,15H,8H2,1-4H3,(H,16,17);1H
InChIKey
STIUTOCATOFLGF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(s1)C1=CC(NC(C1)(C)C)(C)C.Cl
Isomeric Smiles
c1cc(sc1C1=CC(NC(C1)(C)C)(C)C)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.2903788
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.59089524
LogD (pH = 7.4)
0.5917174
Log P
0.592508
Molar Refractivity
74.2192
Polarizability
28.533823
Polar Surface Area
49.33
Rotatable Bonds
2
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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