Molecule

ID:31396

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃S
Molecular Mass
198.2389
Exact Mass
198.03506518
Charge
0
InChI
InChI=1S/C9H10O3S/c1-6-2-4-8(13-6)7(10)3-5-9(11)12/h2,4H,3,5H2,1H3,(H,11,12)
InChIKey
BBGWOJJYYCDOAN-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(s1)C(=O)CCC(=O)O
Isomeric Smiles
c1(sc(cc1)C)C(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.4150496
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.79678446
LogD (pH = 7.4)
-0.9618569
Log P
1.9144982
Molar Refractivity
49.3003
Polarizability
18.77345
Polar Surface Area
54.37
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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