Molecule

ID:116667

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClNO₄S
Molecular Mass
325.76738
Exact Mass
325.01755655
Charge
0
InChI
InChI=1S/C14H12ClNO4S/c1-3-20-14(19)9-7(2)16-11(12(17)13(15)18)10(9)8-5-4-6-21-8/h4-6,16H,3H2,1-2H3
InChIKey
UADQELKFIGSKEJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)[nH]c(c1c1cccs1)C(=O)C(=O)Cl
Isomeric Smiles
c1(c([nH]c(c1C(=O)OCC)C)C(=O)C(=O)Cl)c1sccc1
Calculated Properties
JChem
Acid pKa
8.525227
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0075626
LogD (pH = 7.4)
2.980504
Log P
3.007922
Molar Refractivity
80.7002
Polarizability
31.43193
Polar Surface Area
76.23
Rotatable Bonds
6
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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