Molecule

ID:42348

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄O₂S
Molecular Mass
258.33546
Exact Mass
258.07145069
Charge
0
InChI
InChI=1S/C15H14O2S/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKey
KHKYMBMPMKQXCP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)CSc1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(SCc2ccc(cc2)C)cccc1
Calculated Properties
JChem
Acid pKa
3.4041922
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3095977
LogD (pH = 7.4)
0.9913102
Log P
4.3931623
Molar Refractivity
75.7761
Polarizability
28.902563
Polar Surface Area
37.3
Rotatable Bonds
4
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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