Molecule

ID:1377

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)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)
InChIKey
GUHPRPJDBZHYCJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(s1)C(=O)c1ccccc1)C
Isomeric Smiles
s1c(C(C)C(=O)O)ccc1C(=O)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
0.52
LogD (pH = 5.5)
2.18
Log P
3.66
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.03
Polar Surface Area
54.37
Polarizability
26.90
Molar Refractivity
69.19
LOG S
-4.08
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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