Molecule

ID:11497

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀O₃S
Molecular Mass
222.2603
Exact Mass
222.03506518
Charge
0
InChI
InChI=1S/C11H10O3S/c12-9-4-3-7(8(9)6-11(13)14)10-2-1-5-15-10/h1-2,5H,3-4,6H2,(H,13,14)
InChIKey
MOYBSXOOZVYRTN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1=C(CCC1=O)c1cccs1
Isomeric Smiles
C1(=C(c2sccc2)CCC1=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.571571
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0143552
LogD (pH = 7.4)
-0.76012975
Log P
1.9901065
Molar Refractivity
56.6301
Polarizability
21.614788
Polar Surface Area
54.37
Rotatable Bonds
3
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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