Molecule

ID:57074

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClNO₂S
Molecular Mass
317.78998
Exact Mass
317.02772731
Charge
0
InChI
InChI=1S/C16H12ClNO2S/c1-8-3-4-10-11(16(19)20)7-12(18-15(10)9(8)2)13-5-6-14(17)21-13/h3-7H,1-2H3,(H,19,20)
InChIKey
UPAXFLHVFBTFSP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(s1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)C
Isomeric Smiles
c1c(c(c2c(c1)c(cc(n2)c1ccc(s1)Cl)C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.5769417
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4776952
LogD (pH = 7.4)
2.0445387
Log P
5.3955903
Molar Refractivity
82.9367
Polarizability
34.33364
Polar Surface Area
50.19
Rotatable Bonds
2
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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