Molecule

ID:748

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂O₃S
Molecular Mass
260.30828
Exact Mass
260.05071524
Charge
0
InChI
InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)
InChIKey
MDKGKXOCJGEUJW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)C(=O)c1cccs1)C
Isomeric Smiles
s1c(C(=O)c2ccc(C(C)C(=O)O)cc2)ccc1
Calculated Properties
JChem
LogD (pH = 7.4)
0.37
LogD (pH = 5.5)
2.03
Log P
3.53
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.01
Polar Surface Area
54.37
Polarizability
27.06
Molar Refractivity
69.41
LOG S
-3.85
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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