Molecule

ID:26348

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₃S
Molecular Mass
352.83578
Exact Mass
352.06484109
Charge
0
InChI
InChI=1S/C16H17ClN2O3S/c1-8(2)22-16(21)12-9(3)13(23-14(12)18)15(20)19-11-6-4-10(17)5-7-11/h4-8H,18H2,1-3H3,(H,19,20)
InChIKey
XLLJMJZQFUEENC-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1c(N)sc(c1C)C(=O)Nc1ccc(cc1)Cl)C
Isomeric Smiles
c1(c(sc(c1C)C(=O)Nc1ccc(Cl)cc1)N)C(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
11.292744
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.8594074
LogD (pH = 7.4)
4.859355
Log P
4.859408
Molar Refractivity
93.3804
Polarizability
34.559097
Polar Surface Area
81.42
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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