Molecule

ID:39880

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀O₃S
Molecular Mass
246.2817
Exact Mass
246.03506518
Charge
0
InChI
InChI=1S/C13H10O3S/c1-16-13(15)10-4-2-9(3-5-10)12-7-6-11(8-14)17-12/h2-8H,1H3
InChIKey
YWZJKUTYQOHLGQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)c1ccc(s1)C=O
Isomeric Smiles
c1(sc(cc1)C=O)c1ccc(C(=O)OC)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.246038
LogD (pH = 7.4)
3.246038
Log P
3.246038
Molar Refractivity
66.4775
Polarizability
26.260305
Polar Surface Area
43.37
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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